5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid

C39H44ClF2N7O5 — CID 177214519

About 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid

5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid (PubChem CID 177214519) has the molecular formula C39H44ClF2N7O5 and a molecular weight of 764.27 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid
• PubChem CID: 177214519
• Molecular Formula: C39H44ClF2N7O5
• Molecular Weight: 764.27 g/mol
• Exact Mass: 763.31
• IUPAC Name: 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid
• SMILES: CC.COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)nc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1CCC2.O=C(O)C1CCNCC1
• InChI: InChI=1S/C31H27ClF2N6O3.C6H11NO2.C2H6/c1-15-17(19-11-6-12-20(24(19)32)22-14-16-8-5-10-18(16)29(36-22)43-4)9-7-13-21(15)35-26-23-28(38-27(37-26)25(33)34)39(2)31(42)40(3)30(23)41;8-6(9)5-1-3-7-4-2-5;1-2/h6-7,9,11-14,25H,5,8,10H2,1-4H3,(H,35,37,38);5,7H,1-4H2,(H,8,9);1-2H3
• InChIKey: QBTXWYKCKIHZPR-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 153.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.27
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid?

The IUPAC name of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid (CID 177214519) is 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid.

What is the SMILES notation for 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid?

The canonical SMILES for 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid is CC.COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)nc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1CCC2.O=C(O)C1CCNCC1.

What is the InChIKey of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid?

The InChIKey is QBTXWYKCKIHZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF2N6O3.C6H11NO2.C2H6/c1-15-17(19-11-6-12-20(24(19)32)22-14-16-8-5-10-18(16)29(36-22)43-4)9-7-13-21(15)35-26-23-28(38-27(37-26)25(33)34)39(2)31(42)40(3)30(23)41;8-6(9)5-1-3-7-4-2-5;1-2/h6-7,9,11-14,25H,5,8,10H2,1-4H3,(H,35,37,38);5,7H,1-4H2,(H,8,9);1-2H3.

What are the key properties of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid?

5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid has a molecular weight of 764.27 g/mol, XLogP of 6.99, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid is sourced from PubChem (CID 177214519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).