2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C92H114N18O11S3 — CID 159718591

IUPAC2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOCCN1CCC(c2cc(OC(C)C)c(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4cc[nH]c4n3)cc2C)CC1.Cc1cc(-c2cc(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4cc[nH]c4n3)c(OC(C)C)cc2C)on1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCCCN1
InChIInChI=1S/C33H44N6O4S.C30H38N6O3S.C29H32N6O4S/c1-21(2)43-29-20-26(24-12-15-39(16-13-24)17-18-42-6)23(5)19-28(29)36-33-37-31-25(11-14-34-31)32(38-33)35-27-9-7-8-10-30(27)44(40,41)22(3)4;1-18(2)39-26-17-22(23-10-8-9-14-31-23)20(5)16-25(26)34-30-35-28-21(13-15-32-28)29(36-30)33-24-11-6-7-12-27(24)40(37,38)19(3)4;1-16(2)38-25-13-18(5)21(24-14-19(6)35-39-24)15-23(25)32-29-33-27-20(11-12-30-27)28(34-29)31-22-9-7-8-10-26(22)40(36,37)17(3)4/h7-11,14,19-22,24H,12-13,15-18H2,1-6H3,(H3,34,35,36,37,38);6-7,11-13,15-19,23,31H,8-10,14H2,1-5H3,(H3,32,33,34,35,36);7-17H,1-6H3,(H3,30,31,32,33,34)
InChIKeyMZSYJCQNWJTYGR-UHFFFAOYSA-N
MW1744.24 g/mol
LogP19.77
Rot. Bonds30

About 2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 159718591) has the molecular formula C92H114N18O11S3 and a molecular weight of 1744.24 g/mol. Its IUPAC name is 2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID159718591
Molecular FormulaC92H114N18O11S3
Molecular Weight1744.24 g/mol
Exact Mass1742.81
IUPAC Name2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOCCN1CCC(c2cc(OC(C)C)c(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4cc[nH]c4n3)cc2C)CC1.Cc1cc(-c2cc(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4cc[nH]c4n3)c(OC(C)C)cc2C)on1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCCCN1
InChIInChI=1S/C33H44N6O4S.C30H38N6O3S.C29H32N6O4S/c1-21(2)43-29-20-26(24-12-15-39(16-13-24)17-18-42-6)23(5)19-28(29)36-33-37-31-25(11-14-34-31)32(38-33)35-27-9-7-8-10-30(27)44(40,41)22(3)4;1-18(2)39-26-17-22(23-10-8-9-14-31-23)20(5)16-25(26)34-30-35-28-21(13-15-32-28)29(36-30)33-24-11-6-7-12-27(24)40(37,38)19(3)4;1-16(2)38-25-13-18(5)21(24-14-19(6)35-39-24)15-23(25)32-29-33-27-20(11-12-30-27)28(34-29)31-22-9-7-8-10-26(22)40(36,37)17(3)4/h7-11,14,19-22,24H,12-13,15-18H2,1-6H3,(H3,34,35,36,37,38);6-7,11-13,15-19,23,31H,8-10,14H2,1-5H3,(H3,32,33,34,35,36);7-17H,1-6H3,(H3,30,31,32,33,34)
InChIKeyMZSYJCQNWJTYGR-UHFFFAOYSA-N
XLogP19.77
TPSA377.53 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001744.24
LogP ≤ 519.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Analyze 2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 25161306
2-N-[5-[3-(diethylaminomethyl)-1,2-oxazol-5-yl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 59764413
5-methyl-2-N-[4-methyl-5-[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 59764517
5-methyl-2-N-[4-methyl-5-[3-(piperazin-1-ylmethyl)-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 59764592
2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfanylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 68223473
5-methyl-2-N-[4-methyl-2-propan-2-yloxy-5-[3-(2,3,6,7-tetrahydroazepin-1-ylmethyl)-1,2-oxazol-5-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71141698
2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine
CID 123473696
2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 137152292
2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 143694761
2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanoic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-ol
CID 157243882
2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetamide;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanoic acid
CID 157779904
5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide;[5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 158126850

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 159718591) is 2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COCCN1CCC(c2cc(OC(C)C)c(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4cc[nH]c4n3)cc2C)CC1.Cc1cc(-c2cc(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4cc[nH]c4n3)c(OC(C)C)cc2C)on1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCCCN1.
What is the InChIKey of 2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is MZSYJCQNWJTYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O4S.C30H38N6O3S.C29H32N6O4S/c1-21(2)43-29-20-26(24-12-15-39(16-13-24)17-18-42-6)23(5)19-28(29)36-33-37-31-25(11-14-34-31)32(38-33)35-27-9-7-8-10-30(27)44(40,41)22(3)4;1-18(2)39-26-17-22(23-10-8-9-14-31-23)20(5)16-25(26)34-30-35-28-21(13-15-32-28)29(36-30)33-24-11-6-7-12-27(24)40(37,38)19(3)4;1-16(2)38-25-13-18(5)21(24-14-19(6)35-39-24)15-23(25)32-29-33-27-20(11-12-30-27)28(34-29)31-22-9-7-8-10-26(22)40(36,37)17(3)4/h7-11,14,19-22,24H,12-13,15-18H2,1-6H3,(H3,34,35,36,37,38);6-7,11-13,15-19,23,31H,8-10,14H2,1-5H3,(H3,32,33,34,35,36);7-17H,1-6H3,(H3,30,31,32,33,34).
What are the key properties of 2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 1744.24 g/mol, XLogP of 19.77, 30 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 159718591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).