2-N-[4-[4-(dimethylamino)piperidin-1-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C32H45N7O3S — CID 135211750

IUPAC2-N-[4-[4-(dimethylamino)piperidin-1-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc3c(c(Nc4ccccc4S(=O)(=O)C(C)C)n2)CCN3)c(OC(C)C)cc1N1CCC(N(C)C)CC1
InChIInChI=1S/C32H45N7O3S/c1-20(2)42-28-19-27(39-16-13-23(14-17-39)38(6)7)22(5)18-26(28)35-32-36-30-24(12-15-33-30)31(37-32)34-25-10-8-9-11-29(25)43(40,41)21(3)4/h8-11,18-21,23H,12-17H2,1-7H3,(H3,33,34,35,36,37)
InChIKeySFENTBWGYGOGPN-UHFFFAOYSA-N
MW607.83 g/mol
LogP5.74
Rot. Bonds10

About 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[4-[4-(dimethylamino)piperidin-1-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 135211750) has the molecular formula C32H45N7O3S and a molecular weight of 607.83 g/mol. Its IUPAC name is 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[4-(dimethylamino)piperidin-1-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID135211750
Molecular FormulaC32H45N7O3S
Molecular Weight607.83 g/mol
Exact Mass607.33
IUPAC Name2-N-[4-[4-(dimethylamino)piperidin-1-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc3c(c(Nc4ccccc4S(=O)(=O)C(C)C)n2)CCN3)c(OC(C)C)cc1N1CCC(N(C)C)CC1
InChIInChI=1S/C32H45N7O3S/c1-20(2)42-28-19-27(39-16-13-23(14-17-39)38(6)7)22(5)18-26(28)35-32-36-30-24(12-15-33-30)31(37-32)34-25-10-8-9-11-29(25)43(40,41)21(3)4/h8-11,18-21,23H,12-17H2,1-7H3,(H3,33,34,35,36,37)
InChIKeySFENTBWGYGOGPN-UHFFFAOYSA-N
XLogP5.74
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.83
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-[2-(2-methylpropylsulfonyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 135211734
5-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine
CID 59764421
2-N-[4-[(1R,2S,4R)-2,4-bis(dimethylamino)cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71088587
5-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764054
5-chloro-2-N-[4-[(2R,5S)-5-(dimethylamino)piperidin-2-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58374574
2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936191
6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25160544
5-iodo-2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71088651
2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 25159747
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 67224746
5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129120336
5-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione
CID 168872192

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 135211750) is 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc3c(c(Nc4ccccc4S(=O)(=O)C(C)C)n2)CCN3)c(OC(C)C)cc1N1CCC(N(C)C)CC1.
What is the InChIKey of 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is SFENTBWGYGOGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O3S/c1-20(2)42-28-19-27(39-16-13-23(14-17-39)38(6)7)22(5)18-26(28)35-32-36-30-24(12-15-33-30)31(37-32)34-25-10-8-9-11-29(25)43(40,41)21(3)4/h8-11,18-21,23H,12-17H2,1-7H3,(H3,33,34,35,36,37).
What are the key properties of 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[4-[4-(dimethylamino)piperidin-1-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 607.83 g/mol, XLogP of 5.74, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 135211750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).