2-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-cyclopropylpyrido[2,3-d]pyrimidin-4-one;3-cyclopropyl-2-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one;ethane

C59H76ClF3N12O3 — CID 143708928

About 2-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-cyclopropylpyrido[2,3-d]pyrimidin-4-one;3-cyclopropyl-2-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one;ethane

2-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-cyclopropylpyrido[2,3-d]pyrimidin-4-one;3-cyclopropyl-2-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one;ethane (PubChem CID 143708928) has the molecular formula C59H76ClF3N12O3 and a molecular weight of 1093.78 g/mol. Its IUPAC name is 2-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-cyclopropylpyrido[2,3-d]pyrimidin-4-one;3-cyclopropyl-2-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one;ethane.

Molecular Properties

• Compound Name: 2-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-cyclopropylpyrido[2,3-d]pyrimidin-4-one;3-cyclopropyl-2-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one;ethane
• PubChem CID: 143708928
• Molecular Formula: C59H76ClF3N12O3
• Molecular Weight: 1093.78 g/mol
• Exact Mass: 1092.58
• IUPAC Name: 2-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-cyclopropylpyrido[2,3-d]pyrimidin-4-one;3-cyclopropyl-2-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one;ethane
• SMILES: CC.CCC1CN(c2nc3ncccc3c(=O)n2C2CC2)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.CCC1CN(c2nc3ncccc3c(=O)n2C2CC2)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
• InChI: InChI=1S/C29H35F3N6O2.C28H35ClN6O.C2H6/c1-2-21-19-36(28-34-26-25(4-3-13-33-26)27(39)38(28)23-7-8-23)16-17-37(21)22-11-14-35(15-12-22)18-20-5-9-24(10-6-20)40-29(30,31)32;1-2-22-19-33(28-31-26-25(4-3-13-30-26)27(36)35(28)24-9-10-24)16-17-34(22)23-11-14-32(15-12-23)18-20-5-7-21(29)8-6-20;1-2/h3-6,9-10,13,21-23H,2,7-8,11-12,14-19H2,1H3;3-8,13,22-24H,2,9-12,14-19H2,1H3;1-2H3
• InChIKey: BGVYWZIUFROBAB-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 124.23 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.78
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-cyclopropylpyrido[2,3-d]pyrimidin-4-one;3-cyclopropyl-2-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one;ethane?

The IUPAC name of 2-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-cyclopropylpyrido[2,3-d]pyrimidin-4-one;3-cyclopropyl-2-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one;ethane (CID 143708928) is 2-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-cyclopropylpyrido[2,3-d]pyrimidin-4-one;3-cyclopropyl-2-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one;ethane.

What is the SMILES notation for 2-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-cyclopropylpyrido[2,3-d]pyrimidin-4-one;3-cyclopropyl-2-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one;ethane?

The canonical SMILES for 2-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-cyclopropylpyrido[2,3-d]pyrimidin-4-one;3-cyclopropyl-2-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one;ethane is CC.CCC1CN(c2nc3ncccc3c(=O)n2C2CC2)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.CCC1CN(c2nc3ncccc3c(=O)n2C2CC2)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.

What is the InChIKey of 2-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-cyclopropylpyrido[2,3-d]pyrimidin-4-one;3-cyclopropyl-2-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one;ethane?

The InChIKey is BGVYWZIUFROBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6O2.C28H35ClN6O.C2H6/c1-2-21-19-36(28-34-26-25(4-3-13-33-26)27(39)38(28)23-7-8-23)16-17-37(21)22-11-14-35(15-12-22)18-20-5-9-24(10-6-20)40-29(30,31)32;1-2-22-19-33(28-31-26-25(4-3-13-30-26)27(36)35(28)24-9-10-24)16-17-34(22)23-11-14-32(15-12-23)18-20-5-7-21(29)8-6-20;1-2/h3-6,9-10,13,21-23H,2,7-8,11-12,14-19H2,1H3;3-8,13,22-24H,2,9-12,14-19H2,1H3;1-2H3.

What are the key properties of 2-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-cyclopropylpyrido[2,3-d]pyrimidin-4-one;3-cyclopropyl-2-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one;ethane?

2-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-cyclopropylpyrido[2,3-d]pyrimidin-4-one;3-cyclopropyl-2-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one;ethane has a molecular weight of 1093.78 g/mol, XLogP of 9.96, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-cyclopropylpyrido[2,3-d]pyrimidin-4-one;3-cyclopropyl-2-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one;ethane is sourced from PubChem (CID 143708928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).