5-[2-[2-[2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole

C28H24N8 — CID 155590077

IUPAC5-[2-[2-[2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
SMILESCc1ccc(N2CCN(c3nccc(-c4nccc(C#Cc5ccc6[nH]ncc6c5)n4)n3)CC2)cc1
InChIInChI=1S/C28H24N8/c1-20-2-7-24(8-3-20)35-14-16-36(17-15-35)28-30-13-11-26(33-28)27-29-12-10-23(32-27)6-4-21-5-9-25-22(18-21)19-31-34-25/h2-3,5,7-13,18-19H,14-17H2,1H3,(H,31,34)
InChIKeyHYCIXJAXUAPMEJ-UHFFFAOYSA-N
MW472.56 g/mol
LogP3.84
Rot. Bonds3

About 5-[2-[2-[2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole

5-[2-[2-[2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole (PubChem CID 155590077) has the molecular formula C28H24N8 and a molecular weight of 472.56 g/mol. Its IUPAC name is 5-[2-[2-[2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole.

Molecular Properties

Compound Name5-[2-[2-[2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
PubChem CID155590077
Molecular FormulaC28H24N8
Molecular Weight472.56 g/mol
Exact Mass472.21
IUPAC Name5-[2-[2-[2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
SMILESCc1ccc(N2CCN(c3nccc(-c4nccc(C#Cc5ccc6[nH]ncc6c5)n4)n3)CC2)cc1
InChIInChI=1S/C28H24N8/c1-20-2-7-24(8-3-20)35-14-16-36(17-15-35)28-30-13-11-26(33-28)27-29-12-10-23(32-27)6-4-21-5-9-25-22(18-21)19-31-34-25/h2-3,5,7-13,18-19H,14-17H2,1H3,(H,31,34)
InChIKeyHYCIXJAXUAPMEJ-UHFFFAOYSA-N
XLogP3.84
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
CID 155590025
5-[2-[2-[2-[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
CID 163362533
N'-[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-N-methylethane-1,2-diamine
CID 155590126
4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]-N-(pyrimidin-2-ylmethyl)pyrimidin-2-amine
CID 162683464
5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;6-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]isoquinolin-1-amine;5-methoxy-2-[4-[4-[2-(1H-pyrazol-4-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole;5-methoxy-2-[4-[4-(2-pyridin-4-ylethynyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole
CID 167585458
2-chloro-4-(6-chloro-2-pyridinyl)pyrimidine;2-[4-(6-chloro-2-pyridinyl)pyrimidin-2-yl]-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole;5-ethynyl-1H-indazole;methane;5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-isoindole;5-[2-[6-[2-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole
CID 167662627
N-[dideuterio(pyridin-2-yl)methyl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine
CID 162683347
5-[2-[4-fluoro-6-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole
CID 164941745
6-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1,2-dihydroquinoline
CID 155590013
N-[(2,3-difluorophenyl)methyl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine
CID 162683473
tert-butyl 5-[2-[2-[2-[6-[2-(dimethylamino)-2-oxoethoxy]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate;deuterioethane;2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetaldehyde
CID 167697757
2-[4-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]pyrimidine-4-carbonitrile
CID 155798318

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?
The IUPAC name of 5-[2-[2-[2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole (CID 155590077) is 5-[2-[2-[2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole.
What is the SMILES notation for 5-[2-[2-[2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?
The canonical SMILES for 5-[2-[2-[2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole is Cc1ccc(N2CCN(c3nccc(-c4nccc(C#Cc5ccc6[nH]ncc6c5)n4)n3)CC2)cc1.
What is the InChIKey of 5-[2-[2-[2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?
The InChIKey is HYCIXJAXUAPMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8/c1-20-2-7-24(8-3-20)35-14-16-36(17-15-35)28-30-13-11-26(33-28)27-29-12-10-23(32-27)6-4-21-5-9-25-22(18-21)19-31-34-25/h2-3,5,7-13,18-19H,14-17H2,1H3,(H,31,34).
What are the key properties of 5-[2-[2-[2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?
5-[2-[2-[2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole has a molecular weight of 472.56 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole is sourced from PubChem (CID 155590077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).