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

C26H26ClN5O4S — CID 155113390

IUPAC7-(5-chloro-1H-indole-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-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)c1cc3cc(Cl)ccc3[nH]1)C2
InChIInChI=1S/C26H26ClN5O4S/c1-15(2)28-26-30-23-14-31(25(34)22-13-16-12-17(27)4-9-21(16)29-22)11-10-20(23)24(33)32(26)18-5-7-19(8-6-18)37(3,35)36/h4-9,12-13,15,29H,10-11,14H2,1-3H3,(H,28,30)
InChIKeyPAPYHRNYSRQMLR-UHFFFAOYSA-N
MW540.05 g/mol
LogP3.79
Rot. Bonds5

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

7-(5-chloro-1H-indole-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 155113390) has the molecular formula C26H26ClN5O4S and a molecular weight of 540.05 g/mol. Its IUPAC name is 7-(5-chloro-1H-indole-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(5-chloro-1H-indole-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID155113390
Molecular FormulaC26H26ClN5O4S
Molecular Weight540.05 g/mol
Exact Mass539.14
IUPAC Name7-(5-chloro-1H-indole-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-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)c1cc3cc(Cl)ccc3[nH]1)C2
InChIInChI=1S/C26H26ClN5O4S/c1-15(2)28-26-30-23-14-31(25(34)22-13-16-12-17(27)4-9-21(16)29-22)11-10-20(23)24(33)32(26)18-5-7-19(8-6-18)37(3,35)36/h4-9,12-13,15,29H,10-11,14H2,1-3H3,(H,28,30)
InChIKeyPAPYHRNYSRQMLR-UHFFFAOYSA-N
XLogP3.79
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.05
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(5-chloro-1H-indole-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-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 7-(5-chloro-1H-indole-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(5-chloro-1H-indole-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 155113390) is 7-(5-chloro-1H-indole-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(5-chloro-1H-indole-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(5-chloro-1H-indole-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-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)c1cc3cc(Cl)ccc3[nH]1)C2.
What is the InChIKey of 7-(5-chloro-1H-indole-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is PAPYHRNYSRQMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O4S/c1-15(2)28-26-30-23-14-31(25(34)22-13-16-12-17(27)4-9-21(16)29-22)11-10-20(23)24(33)32(26)18-5-7-19(8-6-18)37(3,35)36/h4-9,12-13,15,29H,10-11,14H2,1-3H3,(H,28,30).
What are the key properties of 7-(5-chloro-1H-indole-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
7-(5-chloro-1H-indole-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 540.05 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-1H-indole-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155113390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).