8-cyclopentyl-2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one

C23H25F3N6O — CID 5330339

IUPAC8-cyclopentyl-2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1cc(C(F)(F)F)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIInChI=1S/C23H25F3N6O/c24-23(25,26)19-13-20(33)32(17-3-1-2-4-17)21-18(19)14-28-22(30-21)29-15-5-7-16(8-6-15)31-11-9-27-10-12-31/h5-8,13-14,17,27H,1-4,9-12H2,(H,28,29,30)
InChIKeyIZCQBCIFVPXHCQ-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.08
Rot. Bonds4

About 8-cyclopentyl-2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one

8-cyclopentyl-2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 5330339) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is 8-cyclopentyl-2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID5330339
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name8-cyclopentyl-2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1cc(C(F)(F)F)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIInChI=1S/C23H25F3N6O/c24-23(25,26)19-13-20(33)32(17-3-1-2-4-17)21-18(19)14-28-22(30-21)29-15-5-7-16(8-6-15)31-11-9-27-10-12-31/h5-8,13-14,17,27H,1-4,9-12H2,(H,28,29,30)
InChIKeyIZCQBCIFVPXHCQ-UHFFFAOYSA-N
XLogP4.08
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cyclopentyl-2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one (CID 5330339) is 8-cyclopentyl-2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclopentyl-2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclopentyl-2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one is O=c1cc(C(F)(F)F)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1.
What is the InChIKey of 8-cyclopentyl-2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is IZCQBCIFVPXHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O/c24-23(25,26)19-13-20(33)32(17-3-1-2-4-17)21-18(19)14-28-22(30-21)29-15-5-7-16(8-6-15)31-11-9-27-10-12-31/h5-8,13-14,17,27H,1-4,9-12H2,(H,28,29,30).
What are the key properties of 8-cyclopentyl-2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one?
8-cyclopentyl-2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 458.49 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 5330339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).