(3S)-1-[2-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]piperidin-3-ol

C17H25N5O2 — CID 95124014

IUPAC(3S)-1-[2-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]piperidin-3-ol
SMILESCC(C)Cc1cc(CNc2nccc(N3CCC[C@H](O)C3)n2)on1
InChIInChI=1S/C17H25N5O2/c1-12(2)8-13-9-15(24-21-13)10-19-17-18-6-5-16(20-17)22-7-3-4-14(23)11-22/h5-6,9,12,14,23H,3-4,7-8,10-11H2,1-2H3,(H,18,19,20)/t14-/m0/s1
InChIKeyPNXUIFQDVIPWNM-AWEZNQCLSA-N
MW331.42 g/mol
LogP2.24
Rot. Bonds6

About (3S)-1-[2-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]piperidin-3-ol

(3S)-1-[2-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 95124014) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3S)-1-[2-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]piperidin-3-ol
PubChem CID95124014
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name(3S)-1-[2-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]piperidin-3-ol
SMILESCC(C)Cc1cc(CNc2nccc(N3CCC[C@H](O)C3)n2)on1
InChIInChI=1S/C17H25N5O2/c1-12(2)8-13-9-15(24-21-13)10-19-17-18-6-5-16(20-17)22-7-3-4-14(23)11-22/h5-6,9,12,14,23H,3-4,7-8,10-11H2,1-2H3,(H,18,19,20)/t14-/m0/s1
InChIKeyPNXUIFQDVIPWNM-AWEZNQCLSA-N
XLogP2.24
TPSA87.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3S)-1-[2-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]piperidin-3-ol (CID 95124014) is (3S)-1-[2-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[2-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[2-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]piperidin-3-ol is CC(C)Cc1cc(CNc2nccc(N3CCC[C@H](O)C3)n2)on1.
What is the InChIKey of (3S)-1-[2-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is PNXUIFQDVIPWNM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-12(2)8-13-9-15(24-21-13)10-19-17-18-6-5-16(20-17)22-7-3-4-14(23)11-22/h5-6,9,12,14,23H,3-4,7-8,10-11H2,1-2H3,(H,18,19,20)/t14-/m0/s1.
What are the key properties of (3S)-1-[2-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]piperidin-3-ol?
(3S)-1-[2-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 331.42 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 95124014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).