(3S)-1-[2-[(2,3-difluoro-4-methylphenyl)methylamino]pyrimidin-4-yl]piperidin-3-ol

C17H20F2N4O — CID 95122099

IUPAC(3S)-1-[2-[(2,3-difluoro-4-methylphenyl)methylamino]pyrimidin-4-yl]piperidin-3-ol
SMILESCc1ccc(CNc2nccc(N3CCC[C@H](O)C3)n2)c(F)c1F
InChIInChI=1S/C17H20F2N4O/c1-11-4-5-12(16(19)15(11)18)9-21-17-20-7-6-14(22-17)23-8-2-3-13(24)10-23/h4-7,13,24H,2-3,8-10H2,1H3,(H,20,21,22)/t13-/m0/s1
InChIKeyDMJLHQADEJFUGF-ZDUSSCGKSA-N
MW334.37 g/mol
LogP2.64
Rot. Bonds4

About (3S)-1-[2-[(2,3-difluoro-4-methylphenyl)methylamino]pyrimidin-4-yl]piperidin-3-ol

(3S)-1-[2-[(2,3-difluoro-4-methylphenyl)methylamino]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 95122099) has the molecular formula C17H20F2N4O and a molecular weight of 334.37 g/mol. Its IUPAC name is (3S)-1-[2-[(2,3-difluoro-4-methylphenyl)methylamino]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-[(2,3-difluoro-4-methylphenyl)methylamino]pyrimidin-4-yl]piperidin-3-ol
PubChem CID95122099
Molecular FormulaC17H20F2N4O
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Name(3S)-1-[2-[(2,3-difluoro-4-methylphenyl)methylamino]pyrimidin-4-yl]piperidin-3-ol
SMILESCc1ccc(CNc2nccc(N3CCC[C@H](O)C3)n2)c(F)c1F
InChIInChI=1S/C17H20F2N4O/c1-11-4-5-12(16(19)15(11)18)9-21-17-20-7-6-14(22-17)23-8-2-3-13(24)10-23/h4-7,13,24H,2-3,8-10H2,1H3,(H,20,21,22)/t13-/m0/s1
InChIKeyDMJLHQADEJFUGF-ZDUSSCGKSA-N
XLogP2.64
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[2-[(2,3-difluoro-4-methylphenyl)methylamino]pyrimidin-4-yl]piperidin-3-ol with MolForge

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Related Compounds

1-[2-(ethylamino)pyrimidin-4-yl]piperidin-3-ol
CID 53485967
1-[2-[2-(diethylamino)ethylamino]pyrimidin-4-yl]piperidin-3-ol
CID 50955286
1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)pyrimidin-4-yl]piperidin-3-ol
CID 135117171
(3R)-1-[2-[[2-(azocan-1-yl)-3-pyridinyl]methylamino]pyrimidin-4-yl]piperidin-3-ol
CID 95210227
1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]pyrimidin-4-yl]piperidin-3-ol
CID 135088444
1-[2-[(2-ethoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]piperidin-3-ol
CID 50958722
1-[2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methylamino]pyrimidin-4-yl]piperidin-3-ol
CID 134712116
1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]piperidin-3-ol
CID 134703687
1-[2-[3-(2-ethoxyphenyl)propylamino]pyrimidin-4-yl]piperidin-3-ol
CID 135100300
1-[2-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methylamino]pyrimidin-4-yl]piperidin-3-ol
CID 50973711
(3R)-1-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 95123079
(3R)-1-[2-[(2-ethyl-3-methyl-1H-indol-5-yl)methylamino]pyrimidin-4-yl]piperidin-3-ol
CID 95525382

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(2,3-difluoro-4-methylphenyl)methylamino]pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3S)-1-[2-[(2,3-difluoro-4-methylphenyl)methylamino]pyrimidin-4-yl]piperidin-3-ol (CID 95122099) is (3S)-1-[2-[(2,3-difluoro-4-methylphenyl)methylamino]pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[2-[(2,3-difluoro-4-methylphenyl)methylamino]pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[2-[(2,3-difluoro-4-methylphenyl)methylamino]pyrimidin-4-yl]piperidin-3-ol is Cc1ccc(CNc2nccc(N3CCC[C@H](O)C3)n2)c(F)c1F.
What is the InChIKey of (3S)-1-[2-[(2,3-difluoro-4-methylphenyl)methylamino]pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is DMJLHQADEJFUGF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20F2N4O/c1-11-4-5-12(16(19)15(11)18)9-21-17-20-7-6-14(22-17)23-8-2-3-13(24)10-23/h4-7,13,24H,2-3,8-10H2,1H3,(H,20,21,22)/t13-/m0/s1.
What are the key properties of (3S)-1-[2-[(2,3-difluoro-4-methylphenyl)methylamino]pyrimidin-4-yl]piperidin-3-ol?
(3S)-1-[2-[(2,3-difluoro-4-methylphenyl)methylamino]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 334.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(2,3-difluoro-4-methylphenyl)methylamino]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 95122099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).