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

C29H39N7O3S — CID 135211735

IUPAC2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N(C)C)CC2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN2
InChIInChI=1S/C29H39N7O3S/c1-19(2)40(37,38)26-9-7-6-8-24(26)31-28-22-12-15-30-27(22)33-29(34-28)32-23-11-10-21(18-25(23)39-5)36-16-13-20(14-17-36)35(3)4/h6-11,18-20H,12-17H2,1-5H3,(H3,30,31,32,33,34)
InChIKeyLDTJJGGYLQQRSP-UHFFFAOYSA-N
MW565.74 g/mol
LogP4.65
Rot. Bonds9

About 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-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]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 135211735) has the molecular formula C29H39N7O3S and a molecular weight of 565.74 g/mol. Its IUPAC name is 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-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]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID135211735
Molecular FormulaC29H39N7O3S
Molecular Weight565.74 g/mol
Exact Mass565.28
IUPAC Name2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N(C)C)CC2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN2
InChIInChI=1S/C29H39N7O3S/c1-19(2)40(37,38)26-9-7-6-8-24(26)31-28-22-12-15-30-27(22)33-29(34-28)32-23-11-10-21(18-25(23)39-5)36-16-13-20(14-17-36)35(3)4/h6-11,18-20H,12-17H2,1-5H3,(H3,30,31,32,33,34)
InChIKeyLDTJJGGYLQQRSP-UHFFFAOYSA-N
XLogP4.65
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-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]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 135211735) is 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-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]-2-methoxyphenyl]-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]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN2.
What is the InChIKey of 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is LDTJJGGYLQQRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O3S/c1-19(2)40(37,38)26-9-7-6-8-24(26)31-28-22-12-15-30-27(22)33-29(34-28)32-23-11-10-21(18-25(23)39-5)36-16-13-20(14-17-36)35(3)4/h6-11,18-20H,12-17H2,1-5H3,(H3,30,31,32,33,34).
What are the key properties of 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-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]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 565.74 g/mol, XLogP of 4.65, 9 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]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 135211735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).