4-(1-tert-butyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine

C26H30N8 — CID 146243307

IUPAC4-(1-tert-butyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
SMILESCC(C)(C)n1cc(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C26H30N8/c1-26(2,3)34-18-22(24(32-34)19-5-4-11-28-17-19)23-10-12-29-25(31-23)30-20-6-8-21(9-7-20)33-15-13-27-14-16-33/h4-12,17-18,27H,13-16H2,1-3H3,(H,29,30,31)
InChIKeySZBWUIJYJBCQLG-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.31
Rot. Bonds5

About 4-(1-tert-butyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine

4-(1-tert-butyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine (PubChem CID 146243307) has the molecular formula C26H30N8 and a molecular weight of 454.58 g/mol. Its IUPAC name is 4-(1-tert-butyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-tert-butyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
PubChem CID146243307
Molecular FormulaC26H30N8
Molecular Weight454.58 g/mol
Exact Mass454.26
IUPAC Name4-(1-tert-butyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
SMILESCC(C)(C)n1cc(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C26H30N8/c1-26(2,3)34-18-22(24(32-34)19-5-4-11-28-17-19)23-10-12-29-25(31-23)30-20-6-8-21(9-7-20)33-15-13-27-14-16-33/h4-12,17-18,27H,13-16H2,1-3H3,(H,29,30,31)
InChIKeySZBWUIJYJBCQLG-UHFFFAOYSA-N
XLogP4.31
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-(1-tert-butyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-1-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]propan-2-ol
CID 142395646
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 142395406
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine
CID 142395470
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
CID 142395589
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
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine
CID 142395543
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 135200856
N-[4-[4-[(1-methylpyrrolidin-2-yl)methyl]piperazin-1-yl]phenyl]-4-[1-(oxetan-3-yl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-amine;molecular hydrogen
CID 142395373
N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 82513989
[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 146222634
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 10090332
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(3-piperidin-4-yloxyphenyl)pyrimidin-2-amine
CID 146222644

Frequently Asked Questions

What is the IUPAC name of 4-(1-tert-butyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-(1-tert-butyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine (CID 146243307) is 4-(1-tert-butyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1-tert-butyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1-tert-butyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine is CC(C)(C)n1cc(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c(-c2cccnc2)n1.
What is the InChIKey of 4-(1-tert-butyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The InChIKey is SZBWUIJYJBCQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8/c1-26(2,3)34-18-22(24(32-34)19-5-4-11-28-17-19)23-10-12-29-25(31-23)30-20-6-8-21(9-7-20)33-15-13-27-14-16-33/h4-12,17-18,27H,13-16H2,1-3H3,(H,29,30,31).
What are the key properties of 4-(1-tert-butyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
4-(1-tert-butyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine has a molecular weight of 454.58 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-tert-butyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 146243307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).