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

C26H30ClN5O2 — CID 58716813

IUPAC[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxybutylamino)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1)N1CCC(NCCCCO)CC1
InChIInChI=1S/C26H30ClN5O2/c27-21-7-3-19(4-8-21)24-11-15-29-26(31-24)30-23-9-5-20(6-10-23)25(34)32-16-12-22(13-17-32)28-14-1-2-18-33/h3-11,15,22,28,33H,1-2,12-14,16-18H2,(H,29,30,31)
InChIKeyXQRPBRUYOXZRKG-UHFFFAOYSA-N
MW480.01 g/mol
LogP4.51
Rot. Bonds9

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

[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxybutylamino)piperidin-1-yl]methanone (PubChem CID 58716813) has the molecular formula C26H30ClN5O2 and a molecular weight of 480.01 g/mol. Its IUPAC name is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxybutylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxybutylamino)piperidin-1-yl]methanone
PubChem CID58716813
Molecular FormulaC26H30ClN5O2
Molecular Weight480.01 g/mol
Exact Mass479.21
IUPAC Name[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxybutylamino)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1)N1CCC(NCCCCO)CC1
InChIInChI=1S/C26H30ClN5O2/c27-21-7-3-19(4-8-21)24-11-15-29-26(31-24)30-23-9-5-20(6-10-23)25(34)32-16-12-22(13-17-32)28-14-1-2-18-33/h3-11,15,22,28,33H,1-2,12-14,16-18H2,(H,29,30,31)
InChIKeyXQRPBRUYOXZRKG-UHFFFAOYSA-N
XLogP4.51
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58599479
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[[(2R)-1-hydroxypropan-2-yl]amino]piperidin-1-yl]methanone
CID 58716597
(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
CID 142946360
[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;methane;trihydrochloride
CID 159501065
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
CID 142946327
N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide
CID 58716601
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]-morpholin-4-ylmethanone
CID 58716722
[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-cyclopentylmethanone
CID 58716733
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-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
CID 58716971
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 58716618

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxybutylamino)piperidin-1-yl]methanone?
The IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxybutylamino)piperidin-1-yl]methanone (CID 58716813) is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxybutylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxybutylamino)piperidin-1-yl]methanone?
The canonical SMILES for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxybutylamino)piperidin-1-yl]methanone is O=C(c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1)N1CCC(NCCCCO)CC1.
What is the InChIKey of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxybutylamino)piperidin-1-yl]methanone?
The InChIKey is XQRPBRUYOXZRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O2/c27-21-7-3-19(4-8-21)24-11-15-29-26(31-24)30-23-9-5-20(6-10-23)25(34)32-16-12-22(13-17-32)28-14-1-2-18-33/h3-11,15,22,28,33H,1-2,12-14,16-18H2,(H,29,30,31).
What are the key properties of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxybutylamino)piperidin-1-yl]methanone?
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxybutylamino)piperidin-1-yl]methanone has a molecular weight of 480.01 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 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-hydroxybutylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 58716813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).