[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone

C17H20FN5O2 — CID 146186424

IUPAC[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cccnc2)nc1)N1CCC(F)(CO)CC1
InChIInChI=1S/C17H20FN5O2/c18-17(12-24)3-6-23(7-4-17)15(25)14-10-21-16(22-11-14)20-9-13-2-1-5-19-8-13/h1-2,5,8,10-11,24H,3-4,6-7,9,12H2,(H,20,21,22)
InChIKeyXAVKRJFDZPNDAN-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.42
Rot. Bonds5

About [4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone

[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone (PubChem CID 146186424) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is [4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone
PubChem CID146186424
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cccnc2)nc1)N1CCC(F)(CO)CC1
InChIInChI=1S/C17H20FN5O2/c18-17(12-24)3-6-23(7-4-17)15(25)14-10-21-16(22-11-14)20-9-13-2-1-5-19-8-13/h1-2,5,8,10-11,24H,3-4,6-7,9,12H2,(H,20,21,22)
InChIKeyXAVKRJFDZPNDAN-UHFFFAOYSA-N
XLogP1.42
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone (CID 146186424) is [4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone is O=C(c1cnc(NCc2cccnc2)nc1)N1CCC(F)(CO)CC1.
What is the InChIKey of [4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
The InChIKey is XAVKRJFDZPNDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O2/c18-17(12-24)3-6-23(7-4-17)15(25)14-10-21-16(22-11-14)20-9-13-2-1-5-19-8-13/h1-2,5,8,10-11,24H,3-4,6-7,9,12H2,(H,20,21,22).
What are the key properties of [4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone has a molecular weight of 345.38 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 146186424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).