4-[(6R)-7-(6-methoxy-1-benzothiophene-2-carbonyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

C29H31N5O4S — CID 155113386

IUPAC4-[(6R)-7-(6-methoxy-1-benzothiophene-2-carbonyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2cc4ccc(OC)cc4s2)C3)cc1
InChIInChI=1S/C29H31N5O4S/c1-16(2)31-29-32-23-15-33(28(37)25-13-19-8-11-21(38-5)14-24(19)39-25)17(3)12-22(23)27(36)34(29)20-9-6-18(7-10-20)26(35)30-4/h6-11,13-14,16-17H,12,15H2,1-5H3,(H,30,35)(H,31,32)/t17-/m1/s1
InChIKeyKCAQUDCJUBFHKV-QGZVFWFLSA-N
MW545.67 g/mol
LogP4.22
Rot. Bonds6

About 4-[(6R)-7-(6-methoxy-1-benzothiophene-2-carbonyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

4-[(6R)-7-(6-methoxy-1-benzothiophene-2-carbonyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 155113386) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is 4-[(6R)-7-(6-methoxy-1-benzothiophene-2-carbonyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(6R)-7-(6-methoxy-1-benzothiophene-2-carbonyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
PubChem CID155113386
Molecular FormulaC29H31N5O4S
Molecular Weight545.67 g/mol
Exact Mass545.21
IUPAC Name4-[(6R)-7-(6-methoxy-1-benzothiophene-2-carbonyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2cc4ccc(OC)cc4s2)C3)cc1
InChIInChI=1S/C29H31N5O4S/c1-16(2)31-29-32-23-15-33(28(37)25-13-19-8-11-21(38-5)14-24(19)39-25)17(3)12-22(23)27(36)34(29)20-9-6-18(7-10-20)26(35)30-4/h6-11,13-14,16-17H,12,15H2,1-5H3,(H,30,35)(H,31,32)/t17-/m1/s1
InChIKeyKCAQUDCJUBFHKV-QGZVFWFLSA-N
XLogP4.22
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(6R)-7-(6-methoxy-1-benzothiophene-2-carbonyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-7-(6-methoxy-1-benzothiophene-2-carbonyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The IUPAC name of 4-[(6R)-7-(6-methoxy-1-benzothiophene-2-carbonyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 155113386) is 4-[(6R)-7-(6-methoxy-1-benzothiophene-2-carbonyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[(6R)-7-(6-methoxy-1-benzothiophene-2-carbonyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The canonical SMILES for 4-[(6R)-7-(6-methoxy-1-benzothiophene-2-carbonyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2cc4ccc(OC)cc4s2)C3)cc1.
What is the InChIKey of 4-[(6R)-7-(6-methoxy-1-benzothiophene-2-carbonyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The InChIKey is KCAQUDCJUBFHKV-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-16(2)31-29-32-23-15-33(28(37)25-13-19-8-11-21(38-5)14-24(19)39-25)17(3)12-22(23)27(36)34(29)20-9-6-18(7-10-20)26(35)30-4/h6-11,13-14,16-17H,12,15H2,1-5H3,(H,30,35)(H,31,32)/t17-/m1/s1.
What are the key properties of 4-[(6R)-7-(6-methoxy-1-benzothiophene-2-carbonyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
4-[(6R)-7-(6-methoxy-1-benzothiophene-2-carbonyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 545.67 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-7-(6-methoxy-1-benzothiophene-2-carbonyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 155113386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).