(3S)-1-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol

C18H28N6O — CID 95121742

IUPAC(3S)-1-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol
SMILESCN(Cc1cc(C(C)(C)C)n[nH]1)c1nccc(N2CCC[C@H](O)C2)n1
InChIInChI=1S/C18H28N6O/c1-18(2,3)15-10-13(21-22-15)11-23(4)17-19-8-7-16(20-17)24-9-5-6-14(25)12-24/h7-8,10,14,25H,5-6,9,11-12H2,1-4H3,(H,21,22)/t14-/m0/s1
InChIKeyMPBLNYUGYFAINI-AWEZNQCLSA-N
MW344.46 g/mol
LogP2.09
Rot. Bonds4

About (3S)-1-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol

(3S)-1-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 95121742) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is (3S)-1-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol
PubChem CID95121742
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name(3S)-1-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol
SMILESCN(Cc1cc(C(C)(C)C)n[nH]1)c1nccc(N2CCC[C@H](O)C2)n1
InChIInChI=1S/C18H28N6O/c1-18(2,3)15-10-13(21-22-15)11-23(4)17-19-8-7-16(20-17)24-9-5-6-14(25)12-24/h7-8,10,14,25H,5-6,9,11-12H2,1-4H3,(H,21,22)/t14-/m0/s1
InChIKeyMPBLNYUGYFAINI-AWEZNQCLSA-N
XLogP2.09
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3S)-1-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol (CID 95121742) is (3S)-1-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol is CN(Cc1cc(C(C)(C)C)n[nH]1)c1nccc(N2CCC[C@H](O)C2)n1.
What is the InChIKey of (3S)-1-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is MPBLNYUGYFAINI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28N6O/c1-18(2,3)15-10-13(21-22-15)11-23(4)17-19-8-7-16(20-17)24-9-5-6-14(25)12-24/h7-8,10,14,25H,5-6,9,11-12H2,1-4H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (3S)-1-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol?
(3S)-1-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 344.46 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 95121742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).