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

C51H58F6N12O5 — CID 87952873

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

N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 87952873) has the molecular formula C51H58F6N12O5 and a molecular weight of 1033.09 g/mol. Its IUPAC name is N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide
• PubChem CID: 87952873
• Molecular Formula: C51H58F6N12O5
• Molecular Weight: 1033.09 g/mol
• Exact Mass: 1032.46
• IUPAC Name: N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide
• SMILES: Cc1nc(N2CCC(N3CCCC3)CC2)nc2ncc(NC(=O)CCc3ccc(OC(F)(F)F)cc3)cc12.Cc1nc(N2CCN(CCO)CC2)nc2ncc(NC(=O)CCc3ccc(OC(F)(F)F)cc3)cc12
• InChI: InChI=1S/C27H31F3N6O2.C24H27F3N6O3/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;1-16-20-14-18(30-21(35)7-4-17-2-5-19(6-3-17)36-24(25,26)27)15-28-22(20)31-23(29-16)33-10-8-32(9-11-33)12-13-34/h4-5,7-8,16-17,21H,2-3,6,9-15H2,1H3,(H,33,37);2-3,5-6,14-15,34H,4,7-13H2,1H3,(H,30,35)
• InChIKey: ODSWASUNEXURBU-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 187.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.09
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide (CID 87952873) is N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide.

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

The canonical SMILES for N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide is Cc1nc(N2CCC(N3CCCC3)CC2)nc2ncc(NC(=O)CCc3ccc(OC(F)(F)F)cc3)cc12.Cc1nc(N2CCN(CCO)CC2)nc2ncc(NC(=O)CCc3ccc(OC(F)(F)F)cc3)cc12.

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

The InChIKey is ODSWASUNEXURBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O2.C24H27F3N6O3/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;1-16-20-14-18(30-21(35)7-4-17-2-5-19(6-3-17)36-24(25,26)27)15-28-22(20)31-23(29-16)33-10-8-32(9-11-33)12-13-34/h4-5,7-8,16-17,21H,2-3,6,9-15H2,1H3,(H,33,37);2-3,5-6,14-15,34H,4,7-13H2,1H3,(H,30,35).

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

N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 1033.09 g/mol, XLogP of 7.79, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 87952873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).