[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone

C18H26N6O — CID 124681903

IUPAC[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESCc1cc(C)nc(-n2cc(C(=O)N3CCN[C@@H](C)C3)c(C(C)C)n2)n1
InChIInChI=1S/C18H26N6O/c1-11(2)16-15(17(25)23-7-6-19-14(5)9-23)10-24(22-16)18-20-12(3)8-13(4)21-18/h8,10-11,14,19H,6-7,9H2,1-5H3/t14-/m0/s1
InChIKeyDCBCETYHHGRSER-AWEZNQCLSA-N
MW342.45 g/mol
LogP1.84
Rot. Bonds3

About [1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone

[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone (PubChem CID 124681903) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is [1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
PubChem CID124681903
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESCc1cc(C)nc(-n2cc(C(=O)N3CCN[C@@H](C)C3)c(C(C)C)n2)n1
InChIInChI=1S/C18H26N6O/c1-11(2)16-15(17(25)23-7-6-19-14(5)9-23)10-24(22-16)18-20-12(3)8-13(4)21-18/h8,10-11,14,19H,6-7,9H2,1-5H3/t14-/m0/s1
InChIKeyDCBCETYHHGRSER-AWEZNQCLSA-N
XLogP1.84
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10227310, Example 2
CID 134347141
1-cyclopentyl-6-[(1R)-1-(3-pyrimidin-4-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873885
1-cyclopentyl-6-[(1R)-1-[3-(2-methylpyrimidin-4-yl)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873886
1-cyclopentyl-6-[(1R)-1-[3-(4,6-dimethylpyrimidin-2-yl)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873903
4-methyl-2-[5-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137049200
3-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-N-(propan-2-yl)pyridin-2-amine
CID 72122411
US11186582, Example 435
CID 118479732
N-{2-[(4,6-dimethylpyrimidin-2-yl)(methyl)amino]ethyl}-N-ethyl-2-(1H-pyrazol-1-yl)pyridine-3-carboxamide
CID 132209835
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1,5-dimethylpyrazole-4-carboxamide
CID 45827641
(1-Tert-butyl-5-ethylpyrazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 45830602
6-methyl-2-piperidin-1-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide
CID 46974832
N-[2-(4-methylpiperidin-1-yl)ethyl]-4-propan-2-ylpyrimidine-5-carboxamide
CID 53502292

Frequently Asked Questions

What is the IUPAC name of [1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of [1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone (CID 124681903) is [1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for [1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone is Cc1cc(C)nc(-n2cc(C(=O)N3CCN[C@@H](C)C3)c(C(C)C)n2)n1.
What is the InChIKey of [1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The InChIKey is DCBCETYHHGRSER-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N6O/c1-11(2)16-15(17(25)23-7-6-19-14(5)9-23)10-24(22-16)18-20-12(3)8-13(4)21-18/h8,10-11,14,19H,6-7,9H2,1-5H3/t14-/m0/s1.
What are the key properties of [1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone has a molecular weight of 342.45 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 124681903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).