[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone

C23H25ClN6O — CID 142567168

IUPAC[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
SMILESCc1c(-c2ncccn2)c(C(=O)N2CCC3CC2(CNc2ccc(Cl)cc2)C3)nn1C
InChIInChI=1S/C23H25ClN6O/c1-15-19(21-25-9-3-10-26-21)20(28-29(15)2)22(31)30-11-8-16-12-23(30,13-16)14-27-18-6-4-17(24)5-7-18/h3-7,9-10,16,27H,8,11-14H2,1-2H3
InChIKeyIMFKYCZLQBTKCR-UHFFFAOYSA-N
MW436.95 g/mol
LogP3.95
Rot. Bonds5

About [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone

[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (PubChem CID 142567168) has the molecular formula C23H25ClN6O and a molecular weight of 436.95 g/mol. Its IUPAC name is [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
PubChem CID142567168
Molecular FormulaC23H25ClN6O
Molecular Weight436.95 g/mol
Exact Mass436.18
IUPAC Name[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
SMILESCc1c(-c2ncccn2)c(C(=O)N2CCC3CC2(CNc2ccc(Cl)cc2)C3)nn1C
InChIInChI=1S/C23H25ClN6O/c1-15-19(21-25-9-3-10-26-21)20(28-29(15)2)22(31)30-11-8-16-12-23(30,13-16)14-27-18-6-4-17(24)5-7-18/h3-7,9-10,16,27H,8,11-14H2,1-2H3
InChIKeyIMFKYCZLQBTKCR-UHFFFAOYSA-N
XLogP3.95
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone with MolForge

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Related Compounds

[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 142567128
[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 142567115
(3-fluoro-2-pyrimidin-2-ylphenyl)-[1-[(4-methylanilino)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 130249643
(3-ethoxy-6-methyl-2-pyridinyl)-[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone
CID 142567196
[(5R,6S)-5-[[(5-chloro-2-pyridinyl)amino]methyl]-2,2-difluoro-6-methylmorpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone
CID 176684334
[(6S)-5-[[(5-chloro-2-pyridinyl)amino]methyl]-2,2-difluoro-6-methylmorpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone
CID 176684291
tert-butyl 1-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 142567124
1-(1-adamantyl)-2-(4-chloroanilino)ethanone
CID 59322088
N-(4-chlorophenyl)-3-[(2S)-1-methylpyrrolidin-2-yl]pyrazine-2-carboxamide
CID 124985334
[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123378724
[4-(4-chlorophenoxy)piperidin-1-yl]-(3-chloro-2-pyridinyl)methanone
CID 166335688
4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide
CID 28614415

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
The IUPAC name of [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (CID 142567168) is [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.
What is the SMILES notation for [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
The canonical SMILES for [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is Cc1c(-c2ncccn2)c(C(=O)N2CCC3CC2(CNc2ccc(Cl)cc2)C3)nn1C.
What is the InChIKey of [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
The InChIKey is IMFKYCZLQBTKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O/c1-15-19(21-25-9-3-10-26-21)20(28-29(15)2)22(31)30-11-8-16-12-23(30,13-16)14-27-18-6-4-17(24)5-7-18/h3-7,9-10,16,27H,8,11-14H2,1-2H3.
What are the key properties of [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone has a molecular weight of 436.95 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 142567168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).