1-[4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]-3-phenylurea

C25H24N6O — CID 170352100

IUPAC1-[4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]-3-phenylurea
SMILESCC(C)(C)C#Cc1cc(-c2ccnc(NC(=O)Nc3ccccc3)c2)cc2c(N)n[nH]c12
InChIInChI=1S/C25H24N6O/c1-25(2,3)11-9-17-13-18(14-20-22(17)30-31-23(20)26)16-10-12-27-21(15-16)29-24(32)28-19-7-5-4-6-8-19/h4-8,10,12-15H,1-3H3,(H3,26,30,31)(H2,27,28,29,32)
InChIKeyWLNMPGQONGPPIB-UHFFFAOYSA-N
MW424.51 g/mol
LogP5.25
Rot. Bonds3

About 1-[4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]-3-phenylurea

1-[4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]-3-phenylurea (PubChem CID 170352100) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-[4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]-3-phenylurea
PubChem CID170352100
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name1-[4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]-3-phenylurea
SMILESCC(C)(C)C#Cc1cc(-c2ccnc(NC(=O)Nc3ccccc3)c2)cc2c(N)n[nH]c12
InChIInChI=1S/C25H24N6O/c1-25(2,3)11-9-17-13-18(14-20-22(17)30-31-23(20)26)16-10-12-27-21(15-16)29-24(32)28-19-7-5-4-6-8-19/h4-8,10,12-15H,1-3H3,(H3,26,30,31)(H2,27,28,29,32)
InChIKeyWLNMPGQONGPPIB-UHFFFAOYSA-N
XLogP5.25
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.51
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]-3-phenylurea with MolForge

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Launch Full Analysis

Related Compounds

[4-[3-amino-7-(3-amino-3-methylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]carbamic acid
CID 170351977
methyl N-[4-[3-amino-7-[2-(1-hydroxycyclopentyl)ethynyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate
CID 170422445
7-(3,3-dimethylbut-1-ynyl)-5-[2-[[1-(oxan-2-yl)pyrazol-3-yl]amino]-4-pyridinyl]-1H-indazol-3-amine
CID 170352257
1-[4-(3-amino-7-bromo-1H-indazol-5-yl)-2-pyridinyl]-3-ethylurea
CID 170352441
2-[4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]propan-2-ol
CID 170351814
N-[4-(3-amino-7-bromo-1H-indazol-5-yl)-2-pyridinyl]-3-methylbutanamide
CID 170352373
methyl N-[4-[3-amino-7-(5-morpholin-4-ylpent-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]carbamate
CID 170422434
1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-fluorophenyl)urea
CID 67062221
1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-nitrophenyl)urea
CID 67062216
N-[4-(3-amino-7-bromo-1H-indazol-5-yl)-2-pyridinyl]cyclopropanecarboxamide
CID 170352157
5-[2-(cyclohexylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-3-amine
CID 170352536
5-(2-cyclobutyl-1H-imidazo[4,5-b]pyridin-7-yl)-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-3-amine
CID 170351888

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]-3-phenylurea?
The IUPAC name of 1-[4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]-3-phenylurea (CID 170352100) is 1-[4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]-3-phenylurea?
The canonical SMILES for 1-[4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]-3-phenylurea is CC(C)(C)C#Cc1cc(-c2ccnc(NC(=O)Nc3ccccc3)c2)cc2c(N)n[nH]c12.
What is the InChIKey of 1-[4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]-3-phenylurea?
The InChIKey is WLNMPGQONGPPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-25(2,3)11-9-17-13-18(14-20-22(17)30-31-23(20)26)16-10-12-27-21(15-16)29-24(32)28-19-7-5-4-6-8-19/h4-8,10,12-15H,1-3H3,(H3,26,30,31)(H2,27,28,29,32).
What are the key properties of 1-[4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]-3-phenylurea?
1-[4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]-3-phenylurea has a molecular weight of 424.51 g/mol, XLogP of 5.25, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]-3-phenylurea is sourced from PubChem (CID 170352100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).