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

C26H28N8O — CID 146222634

IUPAC[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCn1cc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C26H28N8O/c1-3-34-18-22(24(31-34)20-5-4-11-27-17-20)23-10-12-28-26(30-23)29-21-8-6-19(7-9-21)25(35)33-15-13-32(2)14-16-33/h4-12,17-18H,3,13-16H2,1-2H3,(H,28,29,30)
InChIKeyGFULZWQSAPXXEC-UHFFFAOYSA-N
MW468.57 g/mol
LogP3.55
Rot. Bonds6

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

[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 146222634) has the molecular formula C26H28N8O and a molecular weight of 468.57 g/mol. Its IUPAC name is [4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID146222634
Molecular FormulaC26H28N8O
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCn1cc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C26H28N8O/c1-3-34-18-22(24(31-34)20-5-4-11-27-17-20)23-10-12-28-26(30-23)29-21-8-6-19(7-9-21)25(35)33-15-13-32(2)14-16-33/h4-12,17-18H,3,13-16H2,1-2H3,(H,28,29,30)
InChIKeyGFULZWQSAPXXEC-UHFFFAOYSA-N
XLogP3.55
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4-cyclohexylpiperazin-1-yl)-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 142395664
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 142395487
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
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine
CID 135200757
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine
CID 142395543
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]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
CID 142395638
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 135200856
1-[6-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-dimethylpentan-2-one
CID 146239613
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-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine
CID 142395470

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 146222634) is [4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CCn1cc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)c(-c2cccnc2)n1.
What is the InChIKey of [4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is GFULZWQSAPXXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O/c1-3-34-18-22(24(31-34)20-5-4-11-27-17-20)23-10-12-28-26(30-23)29-21-8-6-19(7-9-21)25(35)33-15-13-32(2)14-16-33/h4-12,17-18H,3,13-16H2,1-2H3,(H,28,29,30).
What are the key properties of [4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 468.57 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 146222634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).