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

C24H30FN5O — CID 137408992

IUPAC4-[2-(butylamino)-5-[(4-fluorophenyl)methylamino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(NCc3ccc(F)cc3)ncc(C3CCC(O)CC3)c2n1
InChIInChI=1S/C24H30FN5O/c1-2-3-12-26-24-29-15-21-22(30-24)20(17-6-10-19(31)11-7-17)14-28-23(21)27-13-16-4-8-18(25)9-5-16/h4-5,8-9,14-15,17,19,31H,2-3,6-7,10-13H2,1H3,(H,27,28)(H,26,29,30)
InChIKeyGVMQLLHNEISUHR-UHFFFAOYSA-N
MW423.54 g/mol
LogP5.01
Rot. Bonds8

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

4-[2-(butylamino)-5-[(4-fluorophenyl)methylamino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (PubChem CID 137408992) has the molecular formula C24H30FN5O and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-[(4-fluorophenyl)methylamino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(butylamino)-5-[(4-fluorophenyl)methylamino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
PubChem CID137408992
Molecular FormulaC24H30FN5O
Molecular Weight423.54 g/mol
Exact Mass423.24
IUPAC Name4-[2-(butylamino)-5-[(4-fluorophenyl)methylamino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(NCc3ccc(F)cc3)ncc(C3CCC(O)CC3)c2n1
InChIInChI=1S/C24H30FN5O/c1-2-3-12-26-24-29-15-21-22(30-24)20(17-6-10-19(31)11-7-17)14-28-23(21)27-13-16-4-8-18(25)9-5-16/h4-5,8-9,14-15,17,19,31H,2-3,6-7,10-13H2,1H3,(H,27,28)(H,26,29,30)
InChIKeyGVMQLLHNEISUHR-UHFFFAOYSA-N
XLogP5.01
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-(butylamino)-5-[(4-fluorophenyl)methylamino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(butylamino)-5-[(4-fluorophenyl)methylamino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (CID 137408992) is 4-[2-(butylamino)-5-[(4-fluorophenyl)methylamino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(butylamino)-5-[(4-fluorophenyl)methylamino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(butylamino)-5-[(4-fluorophenyl)methylamino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is CCCCNc1ncc2c(NCc3ccc(F)cc3)ncc(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-(butylamino)-5-[(4-fluorophenyl)methylamino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The InChIKey is GVMQLLHNEISUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O/c1-2-3-12-26-24-29-15-21-22(30-24)20(17-6-10-19(31)11-7-17)14-28-23(21)27-13-16-4-8-18(25)9-5-16/h4-5,8-9,14-15,17,19,31H,2-3,6-7,10-13H2,1H3,(H,27,28)(H,26,29,30).
What are the key properties of 4-[2-(butylamino)-5-[(4-fluorophenyl)methylamino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
4-[2-(butylamino)-5-[(4-fluorophenyl)methylamino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol has a molecular weight of 423.54 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-5-[(4-fluorophenyl)methylamino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is sourced from PubChem (CID 137408992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).