3-[2-[2-[(2S)-1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(3-cyclopropyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-2-yl]ethyl]cyclopropyl]-2-[2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]ethylamino]pyrido[2,3-d]pyrimidin-4-one

C53H62ClF3N12O3 — CID 143708922

About 3-[2-[2-[(2S)-1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(3-cyclopropyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-2-yl]ethyl]cyclopropyl]-2-[2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]ethylamino]pyrido[2,3-d]pyrimidin-4-one

3-[2-[2-[(2S)-1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(3-cyclopropyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-2-yl]ethyl]cyclopropyl]-2-[2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]ethylamino]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 143708922) has the molecular formula C53H62ClF3N12O3 and a molecular weight of 1007.61 g/mol. Its IUPAC name is 3-[2-[2-[(2S)-1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(3-cyclopropyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-2-yl]ethyl]cyclopropyl]-2-[2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]ethylamino]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[2-[2-[(2S)-1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(3-cyclopropyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-2-yl]ethyl]cyclopropyl]-2-[2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]ethylamino]pyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 143708922
• Molecular Formula: C53H62ClF3N12O3
• Molecular Weight: 1007.61 g/mol
• Exact Mass: 1006.47
• IUPAC Name: 3-[2-[2-[(2S)-1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(3-cyclopropyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-2-yl]ethyl]cyclopropyl]-2-[2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]ethylamino]pyrido[2,3-d]pyrimidin-4-one
• SMILES: O=c1c2cccnc2nc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](CCC3CC3n3c(NCCNC4CCN(Cc5ccc(OC(F)(F)F)cc5)CC4)nc4ncccc4c3=O)C2)n1C1CC1
• InChI: InChI=1S/C53H62ClF3N12O3/c54-38-10-5-35(6-11-38)32-65-27-19-40(20-28-65)67-30-29-66(52-63-48-45(4-2-22-60-48)49(70)68(52)41-13-14-41)34-42(67)12-9-37-31-46(37)69-50(71)44-3-1-21-59-47(44)62-51(69)61-24-23-58-39-17-25-64(26-18-39)33-36-7-15-43(16-8-36)72-53(55,56)57/h1-8,10-11,15-16,21-22,37,39-42,46,58H,9,12-14,17-20,23-34H2,(H,59,61,62)/t37?,42-,46?/m0/s1
• InChIKey: OWSGTUUJTJAELI-RFQSSVGSSA-N
• XLogP: 7.65
• TPSA: 141.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.61
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(2S)-1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(3-cyclopropyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-2-yl]ethyl]cyclopropyl]-2-[2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]ethylamino]pyrido[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[2-[2-[(2S)-1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(3-cyclopropyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-2-yl]ethyl]cyclopropyl]-2-[2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]ethylamino]pyrido[2,3-d]pyrimidin-4-one (CID 143708922) is 3-[2-[2-[(2S)-1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(3-cyclopropyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-2-yl]ethyl]cyclopropyl]-2-[2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]ethylamino]pyrido[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[2-[2-[(2S)-1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(3-cyclopropyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-2-yl]ethyl]cyclopropyl]-2-[2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]ethylamino]pyrido[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[2-[2-[(2S)-1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(3-cyclopropyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-2-yl]ethyl]cyclopropyl]-2-[2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]ethylamino]pyrido[2,3-d]pyrimidin-4-one is O=c1c2cccnc2nc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](CCC3CC3n3c(NCCNC4CCN(Cc5ccc(OC(F)(F)F)cc5)CC4)nc4ncccc4c3=O)C2)n1C1CC1.

What is the InChIKey of 3-[2-[2-[(2S)-1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(3-cyclopropyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-2-yl]ethyl]cyclopropyl]-2-[2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]ethylamino]pyrido[2,3-d]pyrimidin-4-one?

The InChIKey is OWSGTUUJTJAELI-RFQSSVGSSA-N. The full InChI is InChI=1S/C53H62ClF3N12O3/c54-38-10-5-35(6-11-38)32-65-27-19-40(20-28-65)67-30-29-66(52-63-48-45(4-2-22-60-48)49(70)68(52)41-13-14-41)34-42(67)12-9-37-31-46(37)69-50(71)44-3-1-21-59-47(44)62-51(69)61-24-23-58-39-17-25-64(26-18-39)33-36-7-15-43(16-8-36)72-53(55,56)57/h1-8,10-11,15-16,21-22,37,39-42,46,58H,9,12-14,17-20,23-34H2,(H,59,61,62)/t37?,42-,46?/m0/s1.

What are the key properties of 3-[2-[2-[(2S)-1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(3-cyclopropyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-2-yl]ethyl]cyclopropyl]-2-[2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]ethylamino]pyrido[2,3-d]pyrimidin-4-one?

3-[2-[2-[(2S)-1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(3-cyclopropyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-2-yl]ethyl]cyclopropyl]-2-[2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]ethylamino]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 1007.61 g/mol, XLogP of 7.65, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(2S)-1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(3-cyclopropyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)piperazin-2-yl]ethyl]cyclopropyl]-2-[2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]ethylamino]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 143708922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).