(3S,4S)-4-(4-fluorophenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]piperidin-3-ol

C19H25FN4O — CID 50951165

IUPAC(3S,4S)-4-(4-fluorophenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]piperidin-3-ol
SMILESCC(C)Nc1ncc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)cn1
InChIInChI=1S/C19H25FN4O/c1-13(2)23-19-21-9-14(10-22-19)11-24-8-7-17(18(25)12-24)15-3-5-16(20)6-4-15/h3-6,9-10,13,17-18,25H,7-8,11-12H2,1-2H3,(H,21,22,23)/t17-,18+/m0/s1
InChIKeyDIFZVFPGWCIQOR-ZWKOTPCHSA-N
MW344.43 g/mol
LogP2.79
Rot. Bonds5

About (3S,4S)-4-(4-fluorophenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]piperidin-3-ol

(3S,4S)-4-(4-fluorophenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]piperidin-3-ol (PubChem CID 50951165) has the molecular formula C19H25FN4O and a molecular weight of 344.43 g/mol. Its IUPAC name is (3S,4S)-4-(4-fluorophenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-fluorophenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]piperidin-3-ol
PubChem CID50951165
Molecular FormulaC19H25FN4O
Molecular Weight344.43 g/mol
Exact Mass344.20
IUPAC Name(3S,4S)-4-(4-fluorophenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]piperidin-3-ol
SMILESCC(C)Nc1ncc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)cn1
InChIInChI=1S/C19H25FN4O/c1-13(2)23-19-21-9-14(10-22-19)11-24-8-7-17(18(25)12-24)15-3-5-16(20)6-4-15/h3-6,9-10,13,17-18,25H,7-8,11-12H2,1-2H3,(H,21,22,23)/t17-,18+/m0/s1
InChIKeyDIFZVFPGWCIQOR-ZWKOTPCHSA-N
XLogP2.79
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]piperidin-3-ol (CID 50951165) is (3S,4S)-4-(4-fluorophenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-fluorophenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(4-fluorophenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]piperidin-3-ol is CC(C)Nc1ncc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)cn1.
What is the InChIKey of (3S,4S)-4-(4-fluorophenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]piperidin-3-ol?
The InChIKey is DIFZVFPGWCIQOR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H25FN4O/c1-13(2)23-19-21-9-14(10-22-19)11-24-8-7-17(18(25)12-24)15-3-5-16(20)6-4-15/h3-6,9-10,13,17-18,25H,7-8,11-12H2,1-2H3,(H,21,22,23)/t17-,18+/m0/s1.
What are the key properties of (3S,4S)-4-(4-fluorophenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]piperidin-3-ol?
(3S,4S)-4-(4-fluorophenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]piperidin-3-ol has a molecular weight of 344.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-fluorophenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 50951165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).