[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

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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).