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

C25H28ClN5O2 — CID 58716597

IUPAC[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[[(2R)-1-hydroxypropan-2-yl]amino]piperidin-1-yl]methanone
SMILESC[C@H](CO)NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1
InChIInChI=1S/C25H28ClN5O2/c1-17(16-32)28-22-11-14-31(15-12-22)24(33)19-4-8-21(9-5-19)29-25-27-13-10-23(30-25)18-2-6-20(26)7-3-18/h2-10,13,17,22,28,32H,11-12,14-16H2,1H3,(H,27,29,30)/t17-/m1/s1
InChIKeyOYPIYTRIZGSLOW-QGZVFWFLSA-N
MW465.99 g/mol
LogP4.12
Rot. Bonds7

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

[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[[(2R)-1-hydroxypropan-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 58716597) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[[(2R)-1-hydroxypropan-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[[(2R)-1-hydroxypropan-2-yl]amino]piperidin-1-yl]methanone
PubChem CID58716597
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC Name[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[[(2R)-1-hydroxypropan-2-yl]amino]piperidin-1-yl]methanone
SMILESC[C@H](CO)NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1
InChIInChI=1S/C25H28ClN5O2/c1-17(16-32)28-22-11-14-31(15-12-22)24(33)19-4-8-21(9-5-19)29-25-27-13-10-23(30-25)18-2-6-20(26)7-3-18/h2-10,13,17,22,28,32H,11-12,14-16H2,1H3,(H,27,29,30)/t17-/m1/s1
InChIKeyOYPIYTRIZGSLOW-QGZVFWFLSA-N
XLogP4.12
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxybutylamino)piperidin-1-yl]methanone
CID 58716813
(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]-[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-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 58716618
[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58599479
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
1-[4-[4-[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716721
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone
CID 58716855

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[[(2R)-1-hydroxypropan-2-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[[(2R)-1-hydroxypropan-2-yl]amino]piperidin-1-yl]methanone (CID 58716597) is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[[(2R)-1-hydroxypropan-2-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[[(2R)-1-hydroxypropan-2-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[[(2R)-1-hydroxypropan-2-yl]amino]piperidin-1-yl]methanone is C[C@H](CO)NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.
What is the InChIKey of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[[(2R)-1-hydroxypropan-2-yl]amino]piperidin-1-yl]methanone?
The InChIKey is OYPIYTRIZGSLOW-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28ClN5O2/c1-17(16-32)28-22-11-14-31(15-12-22)24(33)19-4-8-21(9-5-19)29-25-27-13-10-23(30-25)18-2-6-20(26)7-3-18/h2-10,13,17,22,28,32H,11-12,14-16H2,1H3,(H,27,29,30)/t17-/m1/s1.
What are the key properties of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[[(2R)-1-hydroxypropan-2-yl]amino]piperidin-1-yl]methanone?
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[[(2R)-1-hydroxypropan-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 465.99 g/mol, XLogP of 4.12, 7 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-[[(2R)-1-hydroxypropan-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 58716597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).