[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone

C27H30ClN5O2 — CID 142946327

IUPAC[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1)N1CCC(N2CCC(O)CC2)CC1
InChIInChI=1S/C27H30ClN5O2/c28-21-5-1-19(2-6-21)25-9-14-29-27(31-25)30-22-7-3-20(4-8-22)26(35)33-15-10-23(11-16-33)32-17-12-24(34)13-18-32/h1-9,14,23-24,34H,10-13,15-18H2,(H,29,30,31)
InChIKeyVKWWHUUUHRSMGI-UHFFFAOYSA-N
MW492.02 g/mol
LogP4.60
Rot. Bonds5

About [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone

[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone (PubChem CID 142946327) has the molecular formula C27H30ClN5O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
PubChem CID142946327
Molecular FormulaC27H30ClN5O2
Molecular Weight492.02 g/mol
Exact Mass491.21
IUPAC Name[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1)N1CCC(N2CCC(O)CC2)CC1
InChIInChI=1S/C27H30ClN5O2/c28-21-5-1-19(2-6-21)25-9-14-29-27(31-25)30-22-7-3-20(4-8-22)26(35)33-15-10-23(11-16-33)32-17-12-24(34)13-18-32/h1-9,14,23-24,34H,10-13,15-18H2,(H,29,30,31)
InChIKeyVKWWHUUUHRSMGI-UHFFFAOYSA-N
XLogP4.60
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 58716618
(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
CID 142946360
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58716722
[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-cyclopentylmethanone
CID 58716733
4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-cyclohexylpiperazine-1-carboxamide
CID 58717032
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[[(2R)-1-hydroxypropan-2-yl]amino]piperidin-1-yl]methanone
CID 58716597
N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide
CID 58716601
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxybutylamino)piperidin-1-yl]methanone
CID 58716813
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 58716700
2-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 58716688
2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 142946198
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone
CID 58716930

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone (CID 142946327) is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone is O=C(c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1)N1CCC(N2CCC(O)CC2)CC1.
What is the InChIKey of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone?
The InChIKey is VKWWHUUUHRSMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c28-21-5-1-19(2-6-21)25-9-14-29-27(31-25)30-22-7-3-20(4-8-22)26(35)33-15-10-23(11-16-33)32-17-12-24(34)13-18-32/h1-9,14,23-24,34H,10-13,15-18H2,(H,29,30,31).
What are the key properties of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone?
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone has a molecular weight of 492.02 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 142946327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).