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

C27H28ClF2N5O4 — CID 155113198

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

4-[(6R)-7-[3-chloro-4-(difluoromethoxy)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 155113198) has the molecular formula C27H28ClF2N5O4 and a molecular weight of 560.00 g/mol. Its IUPAC name is 4-[(6R)-7-[3-chloro-4-(difluoromethoxy)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 Name: 4-[(6R)-7-[3-chloro-4-(difluoromethoxy)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• PubChem CID: 155113198
• Molecular Formula: C27H28ClF2N5O4
• Molecular Weight: 560.00 g/mol
• Exact Mass: 559.18
• IUPAC Name: 4-[(6R)-7-[3-chloro-4-(difluoromethoxy)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(OC(F)F)c(Cl)c2)C3)cc1
• InChI: InChI=1S/C27H28ClF2N5O4/c1-14(2)32-27-33-21-13-34(24(37)17-7-10-22(20(28)12-17)39-26(29)30)15(3)11-19(21)25(38)35(27)18-8-5-16(6-9-18)23(36)31-4/h5-10,12,14-15,26H,11,13H2,1-4H3,(H,31,36)(H,32,33)/t15-/m1/s1
• InChIKey: NPNJJRVTBQGAIC-OAHLLOKOSA-N
• XLogP: 4.25
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.00
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-7-[3-chloro-4-(difluoromethoxy)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 4-[(6R)-7-[3-chloro-4-(difluoromethoxy)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 155113198) is 4-[(6R)-7-[3-chloro-4-(difluoromethoxy)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 4-[(6R)-7-[3-chloro-4-(difluoromethoxy)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 4-[(6R)-7-[3-chloro-4-(difluoromethoxy)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(OC(F)F)c(Cl)c2)C3)cc1.

What is the InChIKey of 4-[(6R)-7-[3-chloro-4-(difluoromethoxy)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 NPNJJRVTBQGAIC-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H28ClF2N5O4/c1-14(2)32-27-33-21-13-34(24(37)17-7-10-22(20(28)12-17)39-26(29)30)15(3)11-19(21)25(38)35(27)18-8-5-16(6-9-18)23(36)31-4/h5-10,12,14-15,26H,11,13H2,1-4H3,(H,31,36)(H,32,33)/t15-/m1/s1.

What are the key properties of 4-[(6R)-7-[3-chloro-4-(difluoromethoxy)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

4-[(6R)-7-[3-chloro-4-(difluoromethoxy)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 560.00 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-7-[3-chloro-4-(difluoromethoxy)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 155113198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).