(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane

C26H34ClN5O — CID 142946360

IUPAC(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
SMILESCC.CC.NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1
InChIInChI=1S/C22H22ClN5O.2C2H6/c23-17-5-1-15(2-6-17)20-9-12-25-22(27-20)26-19-7-3-16(4-8-19)21(29)28-13-10-18(24)11-14-28;2*1-2/h1-9,12,18H,10-11,13-14,24H2,(H,25,26,27);2*1-2H3
InChIKeySFWUYPYVKOUETJ-UHFFFAOYSA-N
MW468.05 g/mol
LogP6.16
Rot. Bonds4

About (4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane

(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane (PubChem CID 142946360) has the molecular formula C26H34ClN5O and a molecular weight of 468.05 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
PubChem CID142946360
Molecular FormulaC26H34ClN5O
Molecular Weight468.05 g/mol
Exact Mass467.25
IUPAC Name(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
SMILESCC.CC.NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1
InChIInChI=1S/C22H22ClN5O.2C2H6/c23-17-5-1-15(2-6-17)20-9-12-25-22(27-20)26-19-7-3-16(4-8-19)21(29)28-13-10-18(24)11-14-28;2*1-2/h1-9,12,18H,10-11,13-14,24H2,(H,25,26,27);2*1-2H3
InChIKeySFWUYPYVKOUETJ-UHFFFAOYSA-N
XLogP6.16
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.05
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
CID 142946327
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 58716618
[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-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[[(2R)-1-hydroxypropan-2-yl]amino]piperidin-1-yl]methanone
CID 58716597
4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-cyclohexylpiperazine-1-carboxamide
CID 58717032
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
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-pyridin-2-ylpiperazin-1-yl)methanone
CID 58716700
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone
CID 58716855
[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-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane?
The IUPAC name of (4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane (CID 142946360) is (4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane?
The canonical SMILES for (4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane is CC.CC.NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.
What is the InChIKey of (4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane?
The InChIKey is SFWUYPYVKOUETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O.2C2H6/c23-17-5-1-15(2-6-17)20-9-12-25-22(27-20)26-19-7-3-16(4-8-19)21(29)28-13-10-18(24)11-14-28;2*1-2/h1-9,12,18H,10-11,13-14,24H2,(H,25,26,27);2*1-2H3.
What are the key properties of (4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane?
(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane has a molecular weight of 468.05 g/mol, XLogP of 6.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane is sourced from PubChem (CID 142946360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).