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

C21H20ClN5O — CID 95806520

IUPAC[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone
SMILESNc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)c3cccnc3)C2)n1
InChIInChI=1S/C21H20ClN5O/c22-17-7-5-14(6-8-17)18-12-25-21(23)26-19(18)16-4-2-10-27(13-16)20(28)15-3-1-9-24-11-15/h1,3,5-9,11-12,16H,2,4,10,13H2,(H2,23,25,26)/t16-/m0/s1
InChIKeyWZMLSWMBGWFMFZ-INIZCTEOSA-N
MW393.88 g/mol
LogP3.79
Rot. Bonds3

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

[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone (PubChem CID 95806520) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is [(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone
PubChem CID95806520
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone
SMILESNc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)c3cccnc3)C2)n1
InChIInChI=1S/C21H20ClN5O/c22-17-7-5-14(6-8-17)18-12-25-21(23)26-19(18)16-4-2-10-27(13-16)20(28)15-3-1-9-24-11-15/h1,3,5-9,11-12,16H,2,4,10,13H2,(H2,23,25,26)/t16-/m0/s1
InChIKeyWZMLSWMBGWFMFZ-INIZCTEOSA-N
XLogP3.79
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 95806697
[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 95824096
1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 125011903
1-[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 95806619
4-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 110248794
[(3S)-3-[3-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95818946
(3-pyrazin-2-ylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 110224388
6-[(3S)-1-(pyridine-3-carbonyl)piperidin-3-yl]pyridine-2-carboxamide
CID 95818545
[(3R)-3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 95806529
pyridin-4-yl-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46960056
pyridin-3-yl-[3-(2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 110214397
3-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 110248793

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone (CID 95806520) is [(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone is Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)c3cccnc3)C2)n1.
What is the InChIKey of [(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is WZMLSWMBGWFMFZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20ClN5O/c22-17-7-5-14(6-8-17)18-12-25-21(23)26-19(18)16-4-2-10-27(13-16)20(28)15-3-1-9-24-11-15/h1,3,5-9,11-12,16H,2,4,10,13H2,(H2,23,25,26)/t16-/m0/s1.
What are the key properties of [(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 393.88 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 95806520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).