[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone

C25H31N7O — CID 121169015

IUPAC[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(CCc5ccccc5)CC4)C3)ncn2)n1
InChIInChI=1S/C25H31N7O/c1-19-14-20(2)32(28-19)24-15-23(26-18-27-24)31-16-22(17-31)25(33)30-12-10-29(11-13-30)9-8-21-6-4-3-5-7-21/h3-7,14-15,18,22H,8-13,16-17H2,1-2H3
InChIKeyYVAQHVMKIYGHGL-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.10
Rot. Bonds6

About [1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone

[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone (PubChem CID 121169015) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is [1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
PubChem CID121169015
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(CCc5ccccc5)CC4)C3)ncn2)n1
InChIInChI=1S/C25H31N7O/c1-19-14-20(2)32(28-19)24-15-23(26-18-27-24)31-16-22(17-31)25(33)30-12-10-29(11-13-30)9-8-21-6-4-3-5-7-21/h3-7,14-15,18,22H,8-13,16-17H2,1-2H3
InChIKeyYVAQHVMKIYGHGL-UHFFFAOYSA-N
XLogP2.10
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-phenylazetidine-3-carboxamide
CID 121168993
4-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]piperazine-1-carbaldehyde
CID 90520933
[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 56764970
4-(4-benzylpiperazin-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyrimidine
CID 146074650
[4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 90520930
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]pyrimidine
CID 171327083
[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone
CID 122337513
N-(2-benzamidoethyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121169141
[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 50946256
(4-benzylpiperidin-1-yl)-[1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90514534
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-fluorophenyl)azetidine-3-carboxamide
CID 121168907
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-methylpropyl)azetidine-3-carboxamide
CID 121168871

Frequently Asked Questions

What is the IUPAC name of [1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone (CID 121169015) is [1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone is Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(CCc5ccccc5)CC4)C3)ncn2)n1.
What is the InChIKey of [1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The InChIKey is YVAQHVMKIYGHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c1-19-14-20(2)32(28-19)24-15-23(26-18-27-24)31-16-22(17-31)25(33)30-12-10-29(11-13-30)9-8-21-6-4-3-5-7-21/h3-7,14-15,18,22H,8-13,16-17H2,1-2H3.
What are the key properties of [1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone has a molecular weight of 445.57 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 121169015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).