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

C28H28Cl2F3N5O3 — CID 155113171

IUPAC4-[(6R)-2-(tert-butylamino)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-chloro-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(NC(C)(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)C3)c(Cl)c1
InChIInChI=1S/C28H28Cl2F3N5O3/c1-14-10-17-21(13-37(14)24(40)16-6-8-19(29)18(11-16)28(31,32)33)35-26(36-27(2,3)4)38(25(17)41)22-9-7-15(12-20(22)30)23(39)34-5/h6-9,11-12,14H,10,13H2,1-5H3,(H,34,39)(H,35,36)/t14-/m1/s1
InChIKeyUZRSVLMBUIDLQC-CQSZACIVSA-N
MW610.46 g/mol
LogP5.72
Rot. Bonds4

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

4-[(6R)-2-(tert-butylamino)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-chloro-N-methylbenzamide (PubChem CID 155113171) has the molecular formula C28H28Cl2F3N5O3 and a molecular weight of 610.46 g/mol. Its IUPAC name is 4-[(6R)-2-(tert-butylamino)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-chloro-N-methylbenzamide.

Molecular Properties

Compound Name4-[(6R)-2-(tert-butylamino)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-chloro-N-methylbenzamide
PubChem CID155113171
Molecular FormulaC28H28Cl2F3N5O3
Molecular Weight610.46 g/mol
Exact Mass609.15
IUPAC Name4-[(6R)-2-(tert-butylamino)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-chloro-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(NC(C)(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)C3)c(Cl)c1
InChIInChI=1S/C28H28Cl2F3N5O3/c1-14-10-17-21(13-37(14)24(40)16-6-8-19(29)18(11-16)28(31,32)33)35-26(36-27(2,3)4)38(25(17)41)22-9-7-15(12-20(22)30)23(39)34-5/h6-9,11-12,14H,10,13H2,1-5H3,(H,34,39)(H,35,36)/t14-/m1/s1
InChIKeyUZRSVLMBUIDLQC-CQSZACIVSA-N
XLogP5.72
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.46
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(6R)-2-(tert-butylamino)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-chloro-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-2-(tert-butylamino)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-chloro-N-methylbenzamide?
The IUPAC name of 4-[(6R)-2-(tert-butylamino)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-chloro-N-methylbenzamide (CID 155113171) is 4-[(6R)-2-(tert-butylamino)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-chloro-N-methylbenzamide.
What is the SMILES notation for 4-[(6R)-2-(tert-butylamino)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-chloro-N-methylbenzamide?
The canonical SMILES for 4-[(6R)-2-(tert-butylamino)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-chloro-N-methylbenzamide is CNC(=O)c1ccc(-n2c(NC(C)(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)C3)c(Cl)c1.
What is the InChIKey of 4-[(6R)-2-(tert-butylamino)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-chloro-N-methylbenzamide?
The InChIKey is UZRSVLMBUIDLQC-CQSZACIVSA-N. The full InChI is InChI=1S/C28H28Cl2F3N5O3/c1-14-10-17-21(13-37(14)24(40)16-6-8-19(29)18(11-16)28(31,32)33)35-26(36-27(2,3)4)38(25(17)41)22-9-7-15(12-20(22)30)23(39)34-5/h6-9,11-12,14H,10,13H2,1-5H3,(H,34,39)(H,35,36)/t14-/m1/s1.
What are the key properties of 4-[(6R)-2-(tert-butylamino)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-chloro-N-methylbenzamide?
4-[(6R)-2-(tert-butylamino)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-chloro-N-methylbenzamide has a molecular weight of 610.46 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-2-(tert-butylamino)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-3-chloro-N-methylbenzamide is sourced from PubChem (CID 155113171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).