4-(cyclohexylmethyl)-6-(4-fluorophenyl)-2-(oxan-4-ylmethylamino)pyrido[2,3-b]pyrazin-3-one

C26H31FN4O2 — CID 45272857

IUPAC4-(cyclohexylmethyl)-6-(4-fluorophenyl)-2-(oxan-4-ylmethylamino)pyrido[2,3-b]pyrazin-3-one
SMILESO=c1c(NCC2CCOCC2)nc2ccc(-c3ccc(F)cc3)nc2n1CC1CCCCC1
InChIInChI=1S/C26H31FN4O2/c27-21-8-6-20(7-9-21)22-10-11-23-25(30-22)31(17-19-4-2-1-3-5-19)26(32)24(29-23)28-16-18-12-14-33-15-13-18/h6-11,18-19H,1-5,12-17H2,(H,28,29)
InChIKeyCNWRBRXWZLSBCF-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.02
Rot. Bonds6

About 4-(cyclohexylmethyl)-6-(4-fluorophenyl)-2-(oxan-4-ylmethylamino)pyrido[2,3-b]pyrazin-3-one

4-(cyclohexylmethyl)-6-(4-fluorophenyl)-2-(oxan-4-ylmethylamino)pyrido[2,3-b]pyrazin-3-one (PubChem CID 45272857) has the molecular formula C26H31FN4O2 and a molecular weight of 450.56 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-6-(4-fluorophenyl)-2-(oxan-4-ylmethylamino)pyrido[2,3-b]pyrazin-3-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-6-(4-fluorophenyl)-2-(oxan-4-ylmethylamino)pyrido[2,3-b]pyrazin-3-one
PubChem CID45272857
Molecular FormulaC26H31FN4O2
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC Name4-(cyclohexylmethyl)-6-(4-fluorophenyl)-2-(oxan-4-ylmethylamino)pyrido[2,3-b]pyrazin-3-one
SMILESO=c1c(NCC2CCOCC2)nc2ccc(-c3ccc(F)cc3)nc2n1CC1CCCCC1
InChIInChI=1S/C26H31FN4O2/c27-21-8-6-20(7-9-21)22-10-11-23-25(30-22)31(17-19-4-2-1-3-5-19)26(32)24(29-23)28-16-18-12-14-33-15-13-18/h6-11,18-19H,1-5,12-17H2,(H,28,29)
InChIKeyCNWRBRXWZLSBCF-UHFFFAOYSA-N
XLogP5.02
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-6-(4-fluorophenyl)-2-(oxan-4-ylmethylamino)pyrido[2,3-b]pyrazin-3-one?
The IUPAC name of 4-(cyclohexylmethyl)-6-(4-fluorophenyl)-2-(oxan-4-ylmethylamino)pyrido[2,3-b]pyrazin-3-one (CID 45272857) is 4-(cyclohexylmethyl)-6-(4-fluorophenyl)-2-(oxan-4-ylmethylamino)pyrido[2,3-b]pyrazin-3-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-6-(4-fluorophenyl)-2-(oxan-4-ylmethylamino)pyrido[2,3-b]pyrazin-3-one?
The canonical SMILES for 4-(cyclohexylmethyl)-6-(4-fluorophenyl)-2-(oxan-4-ylmethylamino)pyrido[2,3-b]pyrazin-3-one is O=c1c(NCC2CCOCC2)nc2ccc(-c3ccc(F)cc3)nc2n1CC1CCCCC1.
What is the InChIKey of 4-(cyclohexylmethyl)-6-(4-fluorophenyl)-2-(oxan-4-ylmethylamino)pyrido[2,3-b]pyrazin-3-one?
The InChIKey is CNWRBRXWZLSBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O2/c27-21-8-6-20(7-9-21)22-10-11-23-25(30-22)31(17-19-4-2-1-3-5-19)26(32)24(29-23)28-16-18-12-14-33-15-13-18/h6-11,18-19H,1-5,12-17H2,(H,28,29).
What are the key properties of 4-(cyclohexylmethyl)-6-(4-fluorophenyl)-2-(oxan-4-ylmethylamino)pyrido[2,3-b]pyrazin-3-one?
4-(cyclohexylmethyl)-6-(4-fluorophenyl)-2-(oxan-4-ylmethylamino)pyrido[2,3-b]pyrazin-3-one has a molecular weight of 450.56 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-6-(4-fluorophenyl)-2-(oxan-4-ylmethylamino)pyrido[2,3-b]pyrazin-3-one is sourced from PubChem (CID 45272857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).