N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(4-thiophen-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide

C25H22N6O2S — CID 176914829

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(4-thiophen-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESCc1cc(C)c(CNC(=O)n2ccc3c(Nc4ccc(-c5cccs5)cc4)ncnc32)c(=O)[nH]1
InChIInChI=1S/C25H22N6O2S/c1-15-12-16(2)29-24(32)20(15)13-26-25(33)31-10-9-19-22(27-14-28-23(19)31)30-18-7-5-17(6-8-18)21-4-3-11-34-21/h3-12,14H,13H2,1-2H3,(H,26,33)(H,29,32)(H,27,28,30)
InChIKeyXXZULDWUFHLVOM-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.97
Rot. Bonds5

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(4-thiophen-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(4-thiophen-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 176914829) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(4-thiophen-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(4-thiophen-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID176914829
Molecular FormulaC25H22N6O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(4-thiophen-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESCc1cc(C)c(CNC(=O)n2ccc3c(Nc4ccc(-c5cccs5)cc4)ncnc32)c(=O)[nH]1
InChIInChI=1S/C25H22N6O2S/c1-15-12-16(2)29-24(32)20(15)13-26-25(33)31-10-9-19-22(27-14-28-23(19)31)30-18-7-5-17(6-8-18)21-4-3-11-34-21/h3-12,14H,13H2,1-2H3,(H,26,33)(H,29,32)(H,27,28,30)
InChIKeyXXZULDWUFHLVOM-UHFFFAOYSA-N
XLogP4.97
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(4-thiophen-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(4-thiophen-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 176914829) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(4-thiophen-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(4-thiophen-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(4-thiophen-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide is Cc1cc(C)c(CNC(=O)n2ccc3c(Nc4ccc(-c5cccs5)cc4)ncnc32)c(=O)[nH]1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(4-thiophen-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is XXZULDWUFHLVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c1-15-12-16(2)29-24(32)20(15)13-26-25(33)31-10-9-19-22(27-14-28-23(19)31)30-18-7-5-17(6-8-18)21-4-3-11-34-21/h3-12,14H,13H2,1-2H3,(H,26,33)(H,29,32)(H,27,28,30).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(4-thiophen-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(4-thiophen-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 470.56 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(4-thiophen-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 176914829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).