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

C29H28F3N5O3 — CID 166985969

IUPAC4-[(6R)-7-[4-ethynyl-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESC#Cc1ccc(C(=O)N2Cc3nc(NC(C)C)n(-c4ccc(C(=O)NC)cc4)c(=O)c3C[C@H]2C)cc1C(F)(F)F
InChIInChI=1S/C29H28F3N5O3/c1-6-18-7-8-20(14-23(18)29(30,31)32)26(39)36-15-24-22(13-17(36)4)27(40)37(28(35-24)34-16(2)3)21-11-9-19(10-12-21)25(38)33-5/h1,7-12,14,16-17H,13,15H2,2-5H3,(H,33,38)(H,34,35)/t17-/m1/s1
InChIKeyPBCNZZXLAWAYSM-QGZVFWFLSA-N
MW551.57 g/mol
LogP4.00
Rot. Bonds5

About 4-[(6R)-7-[4-ethynyl-3-(trifluoromethyl)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-[4-ethynyl-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 166985969) has the molecular formula C29H28F3N5O3 and a molecular weight of 551.57 g/mol. Its IUPAC name is 4-[(6R)-7-[4-ethynyl-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 Name4-[(6R)-7-[4-ethynyl-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 CID166985969
Molecular FormulaC29H28F3N5O3
Molecular Weight551.57 g/mol
Exact Mass551.21
IUPAC Name4-[(6R)-7-[4-ethynyl-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESC#Cc1ccc(C(=O)N2Cc3nc(NC(C)C)n(-c4ccc(C(=O)NC)cc4)c(=O)c3C[C@H]2C)cc1C(F)(F)F
InChIInChI=1S/C29H28F3N5O3/c1-6-18-7-8-20(14-23(18)29(30,31)32)26(39)36-15-24-22(13-17(36)4)27(40)37(28(35-24)34-16(2)3)21-11-9-19(10-12-21)25(38)33-5/h1,7-12,14,16-17H,13,15H2,2-5H3,(H,33,38)(H,34,35)/t17-/m1/s1
InChIKeyPBCNZZXLAWAYSM-QGZVFWFLSA-N
XLogP4.00
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-7-[4-ethynyl-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 4-[(6R)-7-[4-ethynyl-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 166985969) is 4-[(6R)-7-[4-ethynyl-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 4-[(6R)-7-[4-ethynyl-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 4-[(6R)-7-[4-ethynyl-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 C#Cc1ccc(C(=O)N2Cc3nc(NC(C)C)n(-c4ccc(C(=O)NC)cc4)c(=O)c3C[C@H]2C)cc1C(F)(F)F.
What is the InChIKey of 4-[(6R)-7-[4-ethynyl-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 PBCNZZXLAWAYSM-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H28F3N5O3/c1-6-18-7-8-20(14-23(18)29(30,31)32)26(39)36-15-24-22(13-17(36)4)27(40)37(28(35-24)34-16(2)3)21-11-9-19(10-12-21)25(38)33-5/h1,7-12,14,16-17H,13,15H2,2-5H3,(H,33,38)(H,34,35)/t17-/m1/s1.
What are the key properties of 4-[(6R)-7-[4-ethynyl-3-(trifluoromethyl)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-[4-ethynyl-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 551.57 g/mol, XLogP of 4.00, 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-ethynyl-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 166985969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).