2-methyl-1-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]propan-2-ol

C26H30N8O — CID 142395646

IUPAC2-methyl-1-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]propan-2-ol
SMILESCC(C)(O)Cn1cc(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C26H30N8O/c1-26(2,35)18-34-17-22(24(32-34)19-4-3-10-28-16-19)23-9-11-29-25(31-23)30-20-5-7-21(8-6-20)33-14-12-27-13-15-33/h3-11,16-17,27,35H,12-15,18H2,1-2H3,(H,29,30,31)
InChIKeyUCEYTNSGXMJSFO-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.33
Rot. Bonds7

About 2-methyl-1-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]propan-2-ol

2-methyl-1-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]propan-2-ol (PubChem CID 142395646) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-methyl-1-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]propan-2-ol
PubChem CID142395646
Molecular FormulaC26H30N8O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC Name2-methyl-1-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]propan-2-ol
SMILESCC(C)(O)Cn1cc(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C26H30N8O/c1-26(2,35)18-34-17-22(24(32-34)19-4-3-10-28-16-19)23-9-11-29-25(31-23)30-20-5-7-21(8-6-20)33-14-12-27-13-15-33/h3-11,16-17,27,35H,12-15,18H2,1-2H3,(H,29,30,31)
InChIKeyUCEYTNSGXMJSFO-UHFFFAOYSA-N
XLogP3.33
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 142395406
4-(1-tert-butyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 146243307
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
CID 142395589
6-[[4-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 146222649
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
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-(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
[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-(3-piperidin-4-yloxyphenyl)pyrimidin-2-amine
CID 146222644
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine
CID 135200757

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]propan-2-ol?
The IUPAC name of 2-methyl-1-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]propan-2-ol (CID 142395646) is 2-methyl-1-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]propan-2-ol is CC(C)(O)Cn1cc(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c(-c2cccnc2)n1.
What is the InChIKey of 2-methyl-1-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]propan-2-ol?
The InChIKey is UCEYTNSGXMJSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O/c1-26(2,35)18-34-17-22(24(32-34)19-4-3-10-28-16-19)23-9-11-29-25(31-23)30-20-5-7-21(8-6-20)33-14-12-27-13-15-33/h3-11,16-17,27,35H,12-15,18H2,1-2H3,(H,29,30,31).
What are the key properties of 2-methyl-1-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]propan-2-ol?
2-methyl-1-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]propan-2-ol has a molecular weight of 470.58 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 142395646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).