(4-cyclohexylpiperazin-1-yl)-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone

C31H36N8O — CID 142395664

IUPAC(4-cyclohexylpiperazin-1-yl)-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCCn1cc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C5CCCCC5)CC4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C31H36N8O/c1-2-39-22-27(29(36-39)24-7-6-15-32-21-24)28-14-16-33-31(35-28)34-25-12-10-23(11-13-25)30(40)38-19-17-37(18-20-38)26-8-4-3-5-9-26/h6-7,10-16,21-22,26H,2-5,8-9,17-20H2,1H3,(H,33,34,35)
InChIKeyHHUHIPXMDRLHSH-UHFFFAOYSA-N
MW536.68 g/mol
LogP5.26
Rot. Bonds7

About (4-cyclohexylpiperazin-1-yl)-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone

(4-cyclohexylpiperazin-1-yl)-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 142395664) has the molecular formula C31H36N8O and a molecular weight of 536.68 g/mol. Its IUPAC name is (4-cyclohexylpiperazin-1-yl)-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name(4-cyclohexylpiperazin-1-yl)-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID142395664
Molecular FormulaC31H36N8O
Molecular Weight536.68 g/mol
Exact Mass536.30
IUPAC Name(4-cyclohexylpiperazin-1-yl)-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCCn1cc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C5CCCCC5)CC4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C31H36N8O/c1-2-39-22-27(29(36-39)24-7-6-15-32-21-24)28-14-16-33-31(35-28)34-25-12-10-23(11-13-25)30(40)38-19-17-37(18-20-38)26-8-4-3-5-9-26/h6-7,10-16,21-22,26H,2-5,8-9,17-20H2,1H3,(H,33,34,35)
InChIKeyHHUHIPXMDRLHSH-UHFFFAOYSA-N
XLogP5.26
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 146222634
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine
CID 142395470
(4-cyclopentylpiperazin-1-yl)-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanone
CID 67214224
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 142395406
4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-difluorophenyl]piperazine-1-carboxylic acid
CID 146222617
tert-butyl N-[1-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate
CID 142395344
4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
CID 146222651
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine
CID 135200757
1-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-methylpropan-2-ol
CID 142395521
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
CID 142395589
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine
CID 142395543
(4-cyclohexylpiperazin-1-yl)-(6-pyridin-3-yl-3-pyridinyl)methanone
CID 53149742

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylpiperazin-1-yl)-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of (4-cyclohexylpiperazin-1-yl)-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone (CID 142395664) is (4-cyclohexylpiperazin-1-yl)-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for (4-cyclohexylpiperazin-1-yl)-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for (4-cyclohexylpiperazin-1-yl)-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone is CCn1cc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C5CCCCC5)CC4)cc3)n2)c(-c2cccnc2)n1.
What is the InChIKey of (4-cyclohexylpiperazin-1-yl)-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is HHUHIPXMDRLHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O/c1-2-39-22-27(29(36-39)24-7-6-15-32-21-24)28-14-16-33-31(35-28)34-25-12-10-23(11-13-25)30(40)38-19-17-37(18-20-38)26-8-4-3-5-9-26/h6-7,10-16,21-22,26H,2-5,8-9,17-20H2,1H3,(H,33,34,35).
What are the key properties of (4-cyclohexylpiperazin-1-yl)-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone?
(4-cyclohexylpiperazin-1-yl)-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 536.68 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylpiperazin-1-yl)-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 142395664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).