[3-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C28H33N5O — CID 20934164

IUPAC[3-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCc1ccc(-c2nccc(Nc3cccc(C(=O)N4CCC(N5CCCCC5)CC4)c3)n2)cc1
InChIInChI=1S/C28H33N5O/c1-21-8-10-22(11-9-21)27-29-15-12-26(31-27)30-24-7-5-6-23(20-24)28(34)33-18-13-25(14-19-33)32-16-3-2-4-17-32/h5-12,15,20,25H,2-4,13-14,16-19H2,1H3,(H,29,30,31)
InChIKeyWCGNKXMLRVZZPX-UHFFFAOYSA-N
MW455.61 g/mol
LogP5.29
Rot. Bonds5

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

[3-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 20934164) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is [3-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID20934164
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC Name[3-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCc1ccc(-c2nccc(Nc3cccc(C(=O)N4CCC(N5CCCCC5)CC4)c3)n2)cc1
InChIInChI=1S/C28H33N5O/c1-21-8-10-22(11-9-21)27-29-15-12-26(31-27)30-24-7-5-6-23(20-24)28(34)33-18-13-25(14-19-33)32-16-3-2-4-17-32/h5-12,15,20,25H,2-4,13-14,16-19H2,1H3,(H,29,30,31)
InChIKeyWCGNKXMLRVZZPX-UHFFFAOYSA-N
XLogP5.29
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone with MolForge

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Related Compounds

[3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 46331145
[3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 20933345
[4-(4-anilinopyrimidin-2-yl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117085240
N-(3-chlorophenyl)-3-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46331241
[4-(azepan-1-yl)piperidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 110667059
tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate
CID 60559054
(3-fluorophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868479
(3-methoxyphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868482
(3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 110441496
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 7026509
[3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 166035746
[3-chloro-4-(pyrimidin-2-ylamino)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 118731636

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 20934164) is [3-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is Cc1ccc(-c2nccc(Nc3cccc(C(=O)N4CCC(N5CCCCC5)CC4)c3)n2)cc1.
What is the InChIKey of [3-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is WCGNKXMLRVZZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O/c1-21-8-10-22(11-9-21)27-29-15-12-26(31-27)30-24-7-5-6-23(20-24)28(34)33-18-13-25(14-19-33)32-16-3-2-4-17-32/h5-12,15,20,25H,2-4,13-14,16-19H2,1H3,(H,29,30,31).
What are the key properties of [3-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[3-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 455.61 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 20934164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).