4-[5-[(4-fluorophenyl)methylamino]-2-pentylpyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol

C25H31FN4O — CID 159055068

IUPAC4-[5-[(4-fluorophenyl)methylamino]-2-pentylpyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
SMILESCCCCCc1ncc2c(NCc3ccc(F)cc3)ncc(C3CCC(O)CC3)c2n1
InChIInChI=1S/C25H31FN4O/c1-2-3-4-5-23-27-16-22-24(30-23)21(18-8-12-20(31)13-9-18)15-29-25(22)28-14-17-6-10-19(26)11-7-17/h6-7,10-11,15-16,18,20,31H,2-5,8-9,12-14H2,1H3,(H,28,29)
InChIKeyJXTGHAUFTRJYNB-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.53
Rot. Bonds8

About 4-[5-[(4-fluorophenyl)methylamino]-2-pentylpyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol

4-[5-[(4-fluorophenyl)methylamino]-2-pentylpyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (PubChem CID 159055068) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is 4-[5-[(4-fluorophenyl)methylamino]-2-pentylpyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-[(4-fluorophenyl)methylamino]-2-pentylpyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
PubChem CID159055068
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC Name4-[5-[(4-fluorophenyl)methylamino]-2-pentylpyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
SMILESCCCCCc1ncc2c(NCc3ccc(F)cc3)ncc(C3CCC(O)CC3)c2n1
InChIInChI=1S/C25H31FN4O/c1-2-3-4-5-23-27-16-22-24(30-23)21(18-8-12-20(31)13-9-18)15-29-25(22)28-14-17-6-10-19(26)11-7-17/h6-7,10-11,15-16,18,20,31H,2-5,8-9,12-14H2,1H3,(H,28,29)
InChIKeyJXTGHAUFTRJYNB-UHFFFAOYSA-N
XLogP5.53
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-fluorophenyl)methylamino]-2-pentylpyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-[(4-fluorophenyl)methylamino]-2-pentylpyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (CID 159055068) is 4-[5-[(4-fluorophenyl)methylamino]-2-pentylpyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-[(4-fluorophenyl)methylamino]-2-pentylpyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-[(4-fluorophenyl)methylamino]-2-pentylpyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is CCCCCc1ncc2c(NCc3ccc(F)cc3)ncc(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[5-[(4-fluorophenyl)methylamino]-2-pentylpyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The InChIKey is JXTGHAUFTRJYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-2-3-4-5-23-27-16-22-24(30-23)21(18-8-12-20(31)13-9-18)15-29-25(22)28-14-17-6-10-19(26)11-7-17/h6-7,10-11,15-16,18,20,31H,2-5,8-9,12-14H2,1H3,(H,28,29).
What are the key properties of 4-[5-[(4-fluorophenyl)methylamino]-2-pentylpyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
4-[5-[(4-fluorophenyl)methylamino]-2-pentylpyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol has a molecular weight of 422.55 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluorophenyl)methylamino]-2-pentylpyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is sourced from PubChem (CID 159055068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).