3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-7-(1H-pyrrolo[3,2-c]pyridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C25H26N6O4S — CID 155113197

IUPAC3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-7-(1H-pyrrolo[3,2-c]pyridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)Nc1nc2c(c(=O)n1-c1ccc(S(C)(=O)=O)cc1)CCN(C(=O)c1cc3cnccc3[nH]1)C2
InChIInChI=1S/C25H26N6O4S/c1-15(2)27-25-29-22-14-30(24(33)21-12-16-13-26-10-8-20(16)28-21)11-9-19(22)23(32)31(25)17-4-6-18(7-5-17)36(3,34)35/h4-8,10,12-13,15,28H,9,11,14H2,1-3H3,(H,27,29)
InChIKeyMOZVKCHXHIFRPZ-UHFFFAOYSA-N
MW506.59 g/mol
LogP2.53
Rot. Bonds5

About 3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-7-(1H-pyrrolo[3,2-c]pyridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-7-(1H-pyrrolo[3,2-c]pyridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 155113197) has the molecular formula C25H26N6O4S and a molecular weight of 506.59 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-7-(1H-pyrrolo[3,2-c]pyridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-7-(1H-pyrrolo[3,2-c]pyridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID155113197
Molecular FormulaC25H26N6O4S
Molecular Weight506.59 g/mol
Exact Mass506.17
IUPAC Name3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-7-(1H-pyrrolo[3,2-c]pyridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)Nc1nc2c(c(=O)n1-c1ccc(S(C)(=O)=O)cc1)CCN(C(=O)c1cc3cnccc3[nH]1)C2
InChIInChI=1S/C25H26N6O4S/c1-15(2)27-25-29-22-14-30(24(33)21-12-16-13-26-10-8-20(16)28-21)11-9-19(22)23(32)31(25)17-4-6-18(7-5-17)36(3,34)35/h4-8,10,12-13,15,28H,9,11,14H2,1-3H3,(H,27,29)
InChIKeyMOZVKCHXHIFRPZ-UHFFFAOYSA-N
XLogP2.53
TPSA130.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-7-(1H-pyrrolo[3,2-c]pyridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-7-(1H-pyrrolo[3,2-c]pyridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-7-(1H-pyrrolo[3,2-c]pyridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 155113197) is 3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-7-(1H-pyrrolo[3,2-c]pyridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-7-(1H-pyrrolo[3,2-c]pyridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-7-(1H-pyrrolo[3,2-c]pyridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CC(C)Nc1nc2c(c(=O)n1-c1ccc(S(C)(=O)=O)cc1)CCN(C(=O)c1cc3cnccc3[nH]1)C2.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-7-(1H-pyrrolo[3,2-c]pyridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MOZVKCHXHIFRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4S/c1-15(2)27-25-29-22-14-30(24(33)21-12-16-13-26-10-8-20(16)28-21)11-9-19(22)23(32)31(25)17-4-6-18(7-5-17)36(3,34)35/h4-8,10,12-13,15,28H,9,11,14H2,1-3H3,(H,27,29).
What are the key properties of 3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-7-(1H-pyrrolo[3,2-c]pyridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-7-(1H-pyrrolo[3,2-c]pyridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 506.59 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-7-(1H-pyrrolo[3,2-c]pyridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155113197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).