(6R)-7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C33H38BrN7O3 — CID 170402057

IUPAC(6R)-7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1cc(C)n(-c2nc3c(c(=O)n2-c2ccc(OCCN4CCCCC4)nc2)C[C@@H](C)N(C(=O)c2ccc(Br)c(C)c2)C3)n1
InChIInChI=1S/C33H38BrN7O3/c1-21-16-25(8-10-28(21)34)31(42)39-20-29-27(18-23(39)3)32(43)40(33(36-29)41-24(4)17-22(2)37-41)26-9-11-30(35-19-26)44-15-14-38-12-6-5-7-13-38/h8-11,16-17,19,23H,5-7,12-15,18,20H2,1-4H3/t23-/m1/s1
InChIKeyMFJZOFFBGRCZOU-HSZRJFAPSA-N
MW660.62 g/mol
LogP4.95
Rot. Bonds7

About (6R)-7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

(6R)-7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 170402057) has the molecular formula C33H38BrN7O3 and a molecular weight of 660.62 g/mol. Its IUPAC name is (6R)-7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name(6R)-7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID170402057
Molecular FormulaC33H38BrN7O3
Molecular Weight660.62 g/mol
Exact Mass659.22
IUPAC Name(6R)-7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1cc(C)n(-c2nc3c(c(=O)n2-c2ccc(OCCN4CCCCC4)nc2)C[C@@H](C)N(C(=O)c2ccc(Br)c(C)c2)C3)n1
InChIInChI=1S/C33H38BrN7O3/c1-21-16-25(8-10-28(21)34)31(42)39-20-29-27(18-23(39)3)32(43)40(33(36-29)41-24(4)17-22(2)37-41)26-9-11-30(35-19-26)44-15-14-38-12-6-5-7-13-38/h8-11,16-17,19,23H,5-7,12-15,18,20H2,1-4H3/t23-/m1/s1
InChIKeyMFJZOFFBGRCZOU-HSZRJFAPSA-N
XLogP4.95
TPSA98.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.62
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(6R)-7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170401961
(6R)-7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[4-(3-methylcyclobutyl)oxyphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170402110
7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(2-hydroxybutoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170401861
(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(4-propoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170404328
7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[4-(2-oxopropoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170401146
7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(3-hydroxycyclobutyl)oxyphenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170403642
3-(6-acetyl-3-pyridinyl)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 165020509
7-[4-bromo-3-(trifluoromethyl)benzoyl]-3-(7-chloro-1-methylbenzimidazol-5-yl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170401160
7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[5-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170401600
7-(3,4-dichlorobenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170401182
4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-2-chloro-N-methylbenzamide
CID 170347111
3-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1,4-trimethylpyrazole-5-carboxamide
CID 170401378

Frequently Asked Questions

What is the IUPAC name of (6R)-7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of (6R)-7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 170402057) is (6R)-7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for (6R)-7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for (6R)-7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is Cc1cc(C)n(-c2nc3c(c(=O)n2-c2ccc(OCCN4CCCCC4)nc2)C[C@@H](C)N(C(=O)c2ccc(Br)c(C)c2)C3)n1.
What is the InChIKey of (6R)-7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MFJZOFFBGRCZOU-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H38BrN7O3/c1-21-16-25(8-10-28(21)34)31(42)39-20-29-27(18-23(39)3)32(43)40(33(36-29)41-24(4)17-22(2)37-41)26-9-11-30(35-19-26)44-15-14-38-12-6-5-7-13-38/h8-11,16-17,19,23H,5-7,12-15,18,20H2,1-4H3/t23-/m1/s1.
What are the key properties of (6R)-7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
(6R)-7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 660.62 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 170402057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).