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

C19H27N5O — CID 110101070

IUPAC2,2-dimethyl-1-[4-[[6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one
SMILESCc1cc(-c2cc(CC3CCN(C(=O)C(C)(C)C)CC3)ncn2)n[nH]1
InChIInChI=1S/C19H27N5O/c1-13-9-17(23-22-13)16-11-15(20-12-21-16)10-14-5-7-24(8-6-14)18(25)19(2,3)4/h9,11-12,14H,5-8,10H2,1-4H3,(H,22,23)
InChIKeyLWIVJNULAIBBPF-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.00
Rot. Bonds3

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

2,2-dimethyl-1-[4-[[6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 110101070) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[[6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[[6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one
PubChem CID110101070
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name2,2-dimethyl-1-[4-[[6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one
SMILESCc1cc(-c2cc(CC3CCN(C(=O)C(C)(C)C)CC3)ncn2)n[nH]1
InChIInChI=1S/C19H27N5O/c1-13-9-17(23-22-13)16-11-15(20-12-21-16)10-14-5-7-24(8-6-14)18(25)19(2,3)4/h9,11-12,14H,5-8,10H2,1-4H3,(H,22,23)
InChIKeyLWIVJNULAIBBPF-UHFFFAOYSA-N
XLogP3.00
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-1-[4-[[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one
CID 110096699
4-(5-methyl-1H-pyrazol-3-yl)-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine
CID 110101299
4-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidine
CID 125001125
1-[4-[[6-(5-methyl-1H-pyrazol-3-yl)-2-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 110101867
3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 124961442
1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]ethanone
CID 118546878
4-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrimidine
CID 124995645
2,2-dimethyl-1-[4-[[5-(5-methyl-1H-pyrazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one
CID 110102368
1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]propan-1-one
CID 118546910
1-[(3R)-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 124989609
1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 118546911
1-[4-[[6-(methylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 95830306

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[[6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[[6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one (CID 110101070) is 2,2-dimethyl-1-[4-[[6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[[6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[[6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one is Cc1cc(-c2cc(CC3CCN(C(=O)C(C)(C)C)CC3)ncn2)n[nH]1.
What is the InChIKey of 2,2-dimethyl-1-[4-[[6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is LWIVJNULAIBBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-13-9-17(23-22-13)16-11-15(20-12-21-16)10-14-5-7-24(8-6-14)18(25)19(2,3)4/h9,11-12,14H,5-8,10H2,1-4H3,(H,22,23).
What are the key properties of 2,2-dimethyl-1-[4-[[6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[[6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 341.46 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[[6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110101070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).