3-(4-chlorophenyl)-N-(4-methyl-2-piperazin-1-ylpyrido[2,3-d]pyrimidin-6-yl)propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

C48H52ClF3N12O3 — CID 173201662

About 3-(4-chlorophenyl)-N-(4-methyl-2-piperazin-1-ylpyrido[2,3-d]pyrimidin-6-yl)propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

3-(4-chlorophenyl)-N-(4-methyl-2-piperazin-1-ylpyrido[2,3-d]pyrimidin-6-yl)propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 173201662) has the molecular formula C48H52ClF3N12O3 and a molecular weight of 937.47 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(4-methyl-2-piperazin-1-ylpyrido[2,3-d]pyrimidin-6-yl)propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-N-(4-methyl-2-piperazin-1-ylpyrido[2,3-d]pyrimidin-6-yl)propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
• PubChem CID: 173201662
• Molecular Formula: C48H52ClF3N12O3
• Molecular Weight: 937.47 g/mol
• Exact Mass: 936.39
• IUPAC Name: 3-(4-chlorophenyl)-N-(4-methyl-2-piperazin-1-ylpyrido[2,3-d]pyrimidin-6-yl)propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
• SMILES: Cc1nc(N2CCC(N3CCCC3)CC2)nc2ncc(NC(=O)C=Cc3ccc(OC(F)(F)F)cc3)cc12.Cc1nc(N2CCNCC2)nc2ncc(NC(=O)CCc3ccc(Cl)cc3)cc12
• InChI: InChI=1S/C27H29F3N6O2.C21H23ClN6O/c1-18-23-16-20(33-24(37)9-6-19-4-7-22(8-5-19)38-27(28,29)30)17-31-25(23)34-26(32-18)36-14-10-21(11-15-36)35-12-2-3-13-35;1-14-18-12-17(26-19(29)7-4-15-2-5-16(22)6-3-15)13-24-20(18)27-21(25-14)28-10-8-23-9-11-28/h4-9,16-17,21H,2-3,10-15H2,1H3,(H,33,37);2-3,5-6,12-13,23H,4,7-11H2,1H3,(H,26,29)
• InChIKey: OAKPVOGCKSHLFI-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 166.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.47
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(4-methyl-2-piperazin-1-ylpyrido[2,3-d]pyrimidin-6-yl)propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?

The IUPAC name of 3-(4-chlorophenyl)-N-(4-methyl-2-piperazin-1-ylpyrido[2,3-d]pyrimidin-6-yl)propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 173201662) is 3-(4-chlorophenyl)-N-(4-methyl-2-piperazin-1-ylpyrido[2,3-d]pyrimidin-6-yl)propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for 3-(4-chlorophenyl)-N-(4-methyl-2-piperazin-1-ylpyrido[2,3-d]pyrimidin-6-yl)propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?

The canonical SMILES for 3-(4-chlorophenyl)-N-(4-methyl-2-piperazin-1-ylpyrido[2,3-d]pyrimidin-6-yl)propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is Cc1nc(N2CCC(N3CCCC3)CC2)nc2ncc(NC(=O)C=Cc3ccc(OC(F)(F)F)cc3)cc12.Cc1nc(N2CCNCC2)nc2ncc(NC(=O)CCc3ccc(Cl)cc3)cc12.

What is the InChIKey of 3-(4-chlorophenyl)-N-(4-methyl-2-piperazin-1-ylpyrido[2,3-d]pyrimidin-6-yl)propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?

The InChIKey is OAKPVOGCKSHLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O2.C21H23ClN6O/c1-18-23-16-20(33-24(37)9-6-19-4-7-22(8-5-19)38-27(28,29)30)17-31-25(23)34-26(32-18)36-14-10-21(11-15-36)35-12-2-3-13-35;1-14-18-12-17(26-19(29)7-4-15-2-5-16(22)6-3-15)13-24-20(18)27-21(25-14)28-10-8-23-9-11-28/h4-9,16-17,21H,2-3,10-15H2,1H3,(H,33,37);2-3,5-6,12-13,23H,4,7-11H2,1H3,(H,26,29).

What are the key properties of 3-(4-chlorophenyl)-N-(4-methyl-2-piperazin-1-ylpyrido[2,3-d]pyrimidin-6-yl)propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?

3-(4-chlorophenyl)-N-(4-methyl-2-piperazin-1-ylpyrido[2,3-d]pyrimidin-6-yl)propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 937.47 g/mol, XLogP of 7.92, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-N-(4-methyl-2-piperazin-1-ylpyrido[2,3-d]pyrimidin-6-yl)propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 173201662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).