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

C93H120N18O10S3 — CID 158480865

IUPAC2-N-[5-methyl-4-(1-methylpiperidin-3-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-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[3-[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]ethanol
SMILESCc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCCN(C)C1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCCN(CCO)C1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCCNC1
InChIInChI=1S/C32H42N6O4S.C31H40N6O3S.C30H38N6O3S/c1-20(2)42-28-18-25(23-9-8-14-38(19-23)15-16-39)22(5)17-27(28)35-32-36-30-24(12-13-33-30)31(37-32)34-26-10-6-7-11-29(26)43(40,41)21(3)4;1-19(2)40-27-17-24(22-10-9-15-37(6)18-22)21(5)16-26(27)34-31-35-29-23(13-14-32-29)30(36-31)33-25-11-7-8-12-28(25)41(38,39)20(3)4;1-18(2)39-26-16-23(21-9-8-13-31-17-21)20(5)15-25(26)34-30-35-28-22(12-14-32-28)29(36-30)33-24-10-6-7-11-27(24)40(37,38)19(3)4/h6-7,10-13,17-18,20-21,23,39H,8-9,14-16,19H2,1-5H3,(H3,33,34,35,36,37);7-8,11-14,16-17,19-20,22H,9-10,15,18H2,1-6H3,(H3,32,33,34,35,36);6-7,10-12,14-16,18-19,21,31H,8-9,13,17H2,1-5H3,(H3,32,33,34,35,36)
InChIKeyHHMUKAIHCNPCPE-UHFFFAOYSA-N
MW1746.30 g/mol
LogP18.62
Rot. Bonds29

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

2-N-[5-methyl-4-(1-methylpiperidin-3-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-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[3-[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]ethanol (PubChem CID 158480865) has the molecular formula C93H120N18O10S3 and a molecular weight of 1746.30 g/mol. Its IUPAC name is 2-N-[5-methyl-4-(1-methylpiperidin-3-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-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[3-[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]ethanol.

Molecular Properties

Compound Name2-N-[5-methyl-4-(1-methylpiperidin-3-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-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[3-[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]ethanol
PubChem CID158480865
Molecular FormulaC93H120N18O10S3
Molecular Weight1746.30 g/mol
Exact Mass1744.86
IUPAC Name2-N-[5-methyl-4-(1-methylpiperidin-3-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-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[3-[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]ethanol
SMILESCc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCCN(C)C1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCCN(CCO)C1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCCNC1
InChIInChI=1S/C32H42N6O4S.C31H40N6O3S.C30H38N6O3S/c1-20(2)42-28-18-25(23-9-8-14-38(19-23)15-16-39)22(5)17-27(28)35-32-36-30-24(12-13-33-30)31(37-32)34-26-10-6-7-11-29(26)43(40,41)21(3)4;1-19(2)40-27-17-24(22-10-9-15-37(6)18-22)21(5)16-26(27)34-31-35-29-23(13-14-32-29)30(36-31)33-25-11-7-8-12-28(25)41(38,39)20(3)4;1-18(2)39-26-16-23(21-9-8-13-31-17-21)20(5)15-25(26)34-30-35-28-22(12-14-32-28)29(36-30)33-24-10-6-7-11-27(24)40(37,38)19(3)4/h6-7,10-13,17-18,20-21,23,39H,8-9,14-16,19H2,1-5H3,(H3,33,34,35,36,37);7-8,11-14,16-17,19-20,22H,9-10,15,18H2,1-6H3,(H3,32,33,34,35,36);6-7,10-12,14-16,18-19,21,31H,8-9,13,17H2,1-5H3,(H3,32,33,34,35,36)
InChIKeyHHMUKAIHCNPCPE-UHFFFAOYSA-N
XLogP18.62
TPSA365.74 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds29
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001746.30
LogP ≤ 518.62
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

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

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Related Compounds

2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 58374562
4-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
CID 162644828
6-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 162663179
2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 162663451
2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrido[2,3-d]pyrimidine-2,4-diamine
CID 25160149
6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
CID 25254425
6-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 58290846
N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 44467331
2-(4-(5-isopropoxy-4-(4-(2-(isopropylsulfonyl)phenylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-2-methylphenyl)piperidin-1-yl)acetamide
CID 44467332
5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 44467478
2-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol
CID 44467548
(2R)-1,1,1-trifluoro-3-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-2-ol
CID 44467686

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-methyl-4-(1-methylpiperidin-3-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-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[3-[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]ethanol?
The IUPAC name of 2-N-[5-methyl-4-(1-methylpiperidin-3-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-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[3-[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]ethanol (CID 158480865) is 2-N-[5-methyl-4-(1-methylpiperidin-3-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-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[3-[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]ethanol.
What is the SMILES notation for 2-N-[5-methyl-4-(1-methylpiperidin-3-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-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[3-[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]ethanol?
The canonical SMILES for 2-N-[5-methyl-4-(1-methylpiperidin-3-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-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[3-[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]ethanol is Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCCN(C)C1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCCN(CCO)C1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCCNC1.
What is the InChIKey of 2-N-[5-methyl-4-(1-methylpiperidin-3-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-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[3-[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]ethanol?
The InChIKey is HHMUKAIHCNPCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O4S.C31H40N6O3S.C30H38N6O3S/c1-20(2)42-28-18-25(23-9-8-14-38(19-23)15-16-39)22(5)17-27(28)35-32-36-30-24(12-13-33-30)31(37-32)34-26-10-6-7-11-29(26)43(40,41)21(3)4;1-19(2)40-27-17-24(22-10-9-15-37(6)18-22)21(5)16-26(27)34-31-35-29-23(13-14-32-29)30(36-31)33-25-11-7-8-12-28(25)41(38,39)20(3)4;1-18(2)39-26-16-23(21-9-8-13-31-17-21)20(5)15-25(26)34-30-35-28-22(12-14-32-28)29(36-30)33-24-10-6-7-11-27(24)40(37,38)19(3)4/h6-7,10-13,17-18,20-21,23,39H,8-9,14-16,19H2,1-5H3,(H3,33,34,35,36,37);7-8,11-14,16-17,19-20,22H,9-10,15,18H2,1-6H3,(H3,32,33,34,35,36);6-7,10-12,14-16,18-19,21,31H,8-9,13,17H2,1-5H3,(H3,32,33,34,35,36).
What are the key properties of 2-N-[5-methyl-4-(1-methylpiperidin-3-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-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[3-[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]ethanol?
2-N-[5-methyl-4-(1-methylpiperidin-3-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-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[3-[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]ethanol has a molecular weight of 1746.30 g/mol, XLogP of 18.62, 29 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-methyl-4-(1-methylpiperidin-3-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-3-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[3-[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]ethanol is sourced from PubChem (CID 158480865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).