2,2-dimethyl-1-[(3S)-3-[2-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one

C19H27N5O — CID 124961289

IUPAC2,2-dimethyl-1-[(3S)-3-[2-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
SMILESCc1nc(-c2cc(C)[nH]n2)cc([C@H]2CCCN(C(=O)C(C)(C)C)C2)n1
InChIInChI=1S/C19H27N5O/c1-12-9-17(23-22-12)16-10-15(20-13(2)21-16)14-7-6-8-24(11-14)18(25)19(3,4)5/h9-10,14H,6-8,11H2,1-5H3,(H,22,23)/t14-/m0/s1
InChIKeyHAOGSBAXFVZQKW-AWEZNQCLSA-N
MW341.46 g/mol
LogP3.24
Rot. Bonds2

About 2,2-dimethyl-1-[(3S)-3-[2-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[(3S)-3-[2-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one (PubChem CID 124961289) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(3S)-3-[2-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(3S)-3-[2-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
PubChem CID124961289
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name2,2-dimethyl-1-[(3S)-3-[2-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
SMILESCc1nc(-c2cc(C)[nH]n2)cc([C@H]2CCCN(C(=O)C(C)(C)C)C2)n1
InChIInChI=1S/C19H27N5O/c1-12-9-17(23-22-12)16-10-15(20-13(2)21-16)14-7-6-8-24(11-14)18(25)19(3,4)5/h9-10,14H,6-8,11H2,1-5H3,(H,22,23)/t14-/m0/s1
InChIKeyHAOGSBAXFVZQKW-AWEZNQCLSA-N
XLogP3.24
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(3S)-3-[2-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(3S)-3-[2-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one (CID 124961289) is 2,2-dimethyl-1-[(3S)-3-[2-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(3S)-3-[2-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(3S)-3-[2-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one is Cc1nc(-c2cc(C)[nH]n2)cc([C@H]2CCCN(C(=O)C(C)(C)C)C2)n1.
What is the InChIKey of 2,2-dimethyl-1-[(3S)-3-[2-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The InChIKey is HAOGSBAXFVZQKW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27N5O/c1-12-9-17(23-22-12)16-10-15(20-13(2)21-16)14-7-6-8-24(11-14)18(25)19(3,4)5/h9-10,14H,6-8,11H2,1-5H3,(H,22,23)/t14-/m0/s1.
What are the key properties of 2,2-dimethyl-1-[(3S)-3-[2-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[(3S)-3-[2-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one has a molecular weight of 341.46 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(3S)-3-[2-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 124961289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).