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

C27H26Cl2F3N5O3 — CID 155113670

IUPAC2-chloro-4-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-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(F)(F)F)c2)C3)cc1Cl
InChIInChI=1S/C27H26Cl2F3N5O3/c1-13(2)34-26-35-22-12-36(24(39)15-5-8-20(28)19(10-15)27(30,31)32)14(3)9-18(22)25(40)37(26)16-6-7-17(21(29)11-16)23(38)33-4/h5-8,10-11,13-14H,9,12H2,1-4H3,(H,33,38)(H,34,35)/t14-/m1/s1
InChIKeyDCSZAZADTMVVJP-CQSZACIVSA-N
MW596.44 g/mol
LogP5.32
Rot. Bonds5

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

2-chloro-4-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 155113670) has the molecular formula C27H26Cl2F3N5O3 and a molecular weight of 596.44 g/mol. Its IUPAC name is 2-chloro-4-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
PubChem CID155113670
Molecular FormulaC27H26Cl2F3N5O3
Molecular Weight596.44 g/mol
Exact Mass595.14
IUPAC Name2-chloro-4-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-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(F)(F)F)c2)C3)cc1Cl
InChIInChI=1S/C27H26Cl2F3N5O3/c1-13(2)34-26-35-22-12-36(24(39)15-5-8-20(28)19(10-15)27(30,31)32)14(3)9-18(22)25(40)37(26)16-6-7-17(21(29)11-16)23(38)33-4/h5-8,10-11,13-14H,9,12H2,1-4H3,(H,33,38)(H,34,35)/t14-/m1/s1
InChIKeyDCSZAZADTMVVJP-CQSZACIVSA-N
XLogP5.32
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.44
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-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 2-chloro-4-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 155113670) is 2-chloro-4-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-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 2-chloro-4-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-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 2-chloro-4-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-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(F)(F)F)c2)C3)cc1Cl.
What is the InChIKey of 2-chloro-4-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The InChIKey is DCSZAZADTMVVJP-CQSZACIVSA-N. The full InChI is InChI=1S/C27H26Cl2F3N5O3/c1-13(2)34-26-35-22-12-36(24(39)15-5-8-20(28)19(10-15)27(30,31)32)14(3)9-18(22)25(40)37(26)16-6-7-17(21(29)11-16)23(38)33-4/h5-8,10-11,13-14H,9,12H2,1-4H3,(H,33,38)(H,34,35)/t14-/m1/s1.
What are the key properties of 2-chloro-4-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
2-chloro-4-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-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 596.44 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-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 155113670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).