[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone

C22H28ClN5O — CID 95837225

IUPAC[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
SMILESCN1CCC(C(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H28ClN5O/c1-27-11-8-15(9-12-27)21(29)28-10-3-2-7-19(28)20-18(14-25-22(24)26-20)16-5-4-6-17(23)13-16/h4-6,13-15,19H,2-3,7-12H2,1H3,(H2,24,25,26)/t19-/m0/s1
InChIKeyKVONCHYDPIBOAE-IBGZPJMESA-N
MW413.95 g/mol
LogP3.77
Rot. Bonds3

About [(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone

[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone (PubChem CID 95837225) has the molecular formula C22H28ClN5O and a molecular weight of 413.95 g/mol. Its IUPAC name is [(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
PubChem CID95837225
Molecular FormulaC22H28ClN5O
Molecular Weight413.95 g/mol
Exact Mass413.20
IUPAC Name[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
SMILESCN1CCC(C(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H28ClN5O/c1-27-11-8-15(9-12-27)21(29)28-10-3-2-7-19(28)20-18(14-25-22(24)26-20)16-5-4-6-17(23)13-16/h4-6,13-15,19H,2-3,7-12H2,1H3,(H2,24,25,26)/t19-/m0/s1
InChIKeyKVONCHYDPIBOAE-IBGZPJMESA-N
XLogP3.77
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone
CID 95837004
1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 95836986
1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95837208
1-[(2R)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 95837164
1-[2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 110266748
5-(3-chlorophenyl)-4-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]pyrimidin-2-amine
CID 124939630
[(2R)-2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclobutylmethanone
CID 95836927
[2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 110253139
[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 110266755
[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 95836747
1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-cyclopentylethanone
CID 95837022
1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone
CID 95836907

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
The IUPAC name of [(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone (CID 95837225) is [(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone.
What is the SMILES notation for [(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
The canonical SMILES for [(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone is CN1CCC(C(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2cccc(Cl)c2)CC1.
What is the InChIKey of [(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
The InChIKey is KVONCHYDPIBOAE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28ClN5O/c1-27-11-8-15(9-12-27)21(29)28-10-3-2-7-19(28)20-18(14-25-22(24)26-20)16-5-4-6-17(23)13-16/h4-6,13-15,19H,2-3,7-12H2,1H3,(H2,24,25,26)/t19-/m0/s1.
What are the key properties of [(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 413.95 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 95837225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).