(3S)-1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol

C17H26N6O — CID 164629338

IUPAC(3S)-1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol
SMILESCCn1ncc(CN(C)c2nccc(N3CCC[C@H](O)C3)n2)c1C
InChIInChI=1S/C17H26N6O/c1-4-23-13(2)14(10-19-23)11-21(3)17-18-8-7-16(20-17)22-9-5-6-15(24)12-22/h7-8,10,15,24H,4-6,9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyRQNQKJZHOBMXFG-HNNXBMFYSA-N
MW330.44 g/mol
LogP1.60
Rot. Bonds5

About (3S)-1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol

(3S)-1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 164629338) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is (3S)-1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol
PubChem CID164629338
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name(3S)-1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol
SMILESCCn1ncc(CN(C)c2nccc(N3CCC[C@H](O)C3)n2)c1C
InChIInChI=1S/C17H26N6O/c1-4-23-13(2)14(10-19-23)11-21(3)17-18-8-7-16(20-17)22-9-5-6-15(24)12-22/h7-8,10,15,24H,4-6,9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyRQNQKJZHOBMXFG-HNNXBMFYSA-N
XLogP1.60
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3S)-1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol (CID 164629338) is (3S)-1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol is CCn1ncc(CN(C)c2nccc(N3CCC[C@H](O)C3)n2)c1C.
What is the InChIKey of (3S)-1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is RQNQKJZHOBMXFG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-4-23-13(2)14(10-19-23)11-21(3)17-18-8-7-16(20-17)22-9-5-6-15(24)12-22/h7-8,10,15,24H,4-6,9,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol?
(3S)-1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 330.44 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 164629338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).