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

C27H30ClN5O3 — CID 155113202

IUPAC4-[(6R)-7-(4-chloro-3-methylbenzoyl)-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)c2ccc(Cl)c(C)c2)C3)cc1
InChIInChI=1S/C27H30ClN5O3/c1-15(2)30-27-31-23-14-32(25(35)19-8-11-22(28)16(3)12-19)17(4)13-21(23)26(36)33(27)20-9-6-18(7-10-20)24(34)29-5/h6-12,15,17H,13-14H2,1-5H3,(H,29,34)(H,30,31)/t17-/m1/s1
InChIKeyBUZNSDRJLQBGEX-QGZVFWFLSA-N
MW508.02 g/mol
LogP3.96
Rot. Bonds5

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

4-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 155113202) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is 4-[(6R)-7-(4-chloro-3-methylbenzoyl)-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-(4-chloro-3-methylbenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
PubChem CID155113202
Molecular FormulaC27H30ClN5O3
Molecular Weight508.02 g/mol
Exact Mass507.20
IUPAC Name4-[(6R)-7-(4-chloro-3-methylbenzoyl)-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)c2ccc(Cl)c(C)c2)C3)cc1
InChIInChI=1S/C27H30ClN5O3/c1-15(2)30-27-31-23-14-32(25(35)19-8-11-22(28)16(3)12-19)17(4)13-21(23)26(36)33(27)20-9-6-18(7-10-20)24(34)29-5/h6-12,15,17H,13-14H2,1-5H3,(H,29,34)(H,30,31)/t17-/m1/s1
InChIKeyBUZNSDRJLQBGEX-QGZVFWFLSA-N
XLogP3.96
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.02
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-7-(4-chloro-3-methylbenzoyl)-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-(4-chloro-3-methylbenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 155113202) is 4-[(6R)-7-(4-chloro-3-methylbenzoyl)-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-(4-chloro-3-methylbenzoyl)-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-(4-chloro-3-methylbenzoyl)-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)c2ccc(Cl)c(C)c2)C3)cc1.
What is the InChIKey of 4-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The InChIKey is BUZNSDRJLQBGEX-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-15(2)30-27-31-23-14-32(25(35)19-8-11-22(28)16(3)12-19)17(4)13-21(23)26(36)33(27)20-9-6-18(7-10-20)24(34)29-5/h6-12,15,17H,13-14H2,1-5H3,(H,29,34)(H,30,31)/t17-/m1/s1.
What are the key properties of 4-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
4-[(6R)-7-(4-chloro-3-methylbenzoyl)-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 508.02 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-7-(4-chloro-3-methylbenzoyl)-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 155113202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).