[3-chloro-4-(pyrimidin-2-ylamino)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C21H26ClN5O — CID 118731636

IUPAC[3-chloro-4-(pyrimidin-2-ylamino)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1ccc(Nc2ncccn2)c(Cl)c1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C21H26ClN5O/c22-18-15-16(5-6-19(18)25-21-23-9-4-10-24-21)20(28)27-13-7-17(8-14-27)26-11-2-1-3-12-26/h4-6,9-10,15,17H,1-3,7-8,11-14H2,(H,23,24,25)
InChIKeyOBSQXLZSLJJNNZ-UHFFFAOYSA-N
MW399.93 g/mol
LogP3.96
Rot. Bonds4

About [3-chloro-4-(pyrimidin-2-ylamino)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[3-chloro-4-(pyrimidin-2-ylamino)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 118731636) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is [3-chloro-4-(pyrimidin-2-ylamino)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-(pyrimidin-2-ylamino)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID118731636
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC Name[3-chloro-4-(pyrimidin-2-ylamino)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1ccc(Nc2ncccn2)c(Cl)c1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C21H26ClN5O/c22-18-15-16(5-6-19(18)25-21-23-9-4-10-24-21)20(28)27-13-7-17(8-14-27)26-11-2-1-3-12-26/h4-6,9-10,15,17H,1-3,7-8,11-14H2,(H,23,24,25)
InChIKeyOBSQXLZSLJJNNZ-UHFFFAOYSA-N
XLogP3.96
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-chloro-4-(pyrimidin-2-ylamino)phenyl]-(4-piperidin-1-ylpiperidin-1-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

[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 7026509
(6-chloro-3-pyridinyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61045525
azepan-1-yl-[2-(2-chloroanilino)pyrimidin-5-yl]methanone
CID 109264876
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid
CID 90483391
(4-aminophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119842939
[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 131908612
(3-fluorophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868479
(4-piperidin-1-ylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 57017149
[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 68894280
[4-(azepan-1-yl)piperidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 110667059
3-[1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one
CID 158342672

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(pyrimidin-2-ylamino)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-chloro-4-(pyrimidin-2-ylamino)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 118731636) is [3-chloro-4-(pyrimidin-2-ylamino)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-4-(pyrimidin-2-ylamino)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-chloro-4-(pyrimidin-2-ylamino)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is O=C(c1ccc(Nc2ncccn2)c(Cl)c1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of [3-chloro-4-(pyrimidin-2-ylamino)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is OBSQXLZSLJJNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O/c22-18-15-16(5-6-19(18)25-21-23-9-4-10-24-21)20(28)27-13-7-17(8-14-27)26-11-2-1-3-12-26/h4-6,9-10,15,17H,1-3,7-8,11-14H2,(H,23,24,25).
What are the key properties of [3-chloro-4-(pyrimidin-2-ylamino)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[3-chloro-4-(pyrimidin-2-ylamino)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 399.93 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(pyrimidin-2-ylamino)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 118731636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).