[4-[3-amino-7-(3-amino-3-methylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]carbamic acid

C18H18N6O2 — CID 170351977

IUPAC[4-[3-amino-7-(3-amino-3-methylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]carbamic acid
SMILESCC(C)(N)C#Cc1cc(-c2ccnc(NC(=O)O)c2)cc2c(N)n[nH]c12
InChIInChI=1S/C18H18N6O2/c1-18(2,20)5-3-11-7-12(8-13-15(11)23-24-16(13)19)10-4-6-21-14(9-10)22-17(25)26/h4,6-9H,20H2,1-2H3,(H,21,22)(H,25,26)(H3,19,23,24)
InChIKeyJCYGEIIENDGJIP-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.39
Rot. Bonds2

About [4-[3-amino-7-(3-amino-3-methylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]carbamic acid

[4-[3-amino-7-(3-amino-3-methylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]carbamic acid (PubChem CID 170351977) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is [4-[3-amino-7-(3-amino-3-methylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[4-[3-amino-7-(3-amino-3-methylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]carbamic acid
PubChem CID170351977
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name[4-[3-amino-7-(3-amino-3-methylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]carbamic acid
SMILESCC(C)(N)C#Cc1cc(-c2ccnc(NC(=O)O)c2)cc2c(N)n[nH]c12
InChIInChI=1S/C18H18N6O2/c1-18(2,20)5-3-11-7-12(8-13-15(11)23-24-16(13)19)10-4-6-21-14(9-10)22-17(25)26/h4,6-9H,20H2,1-2H3,(H,21,22)(H,25,26)(H3,19,23,24)
InChIKeyJCYGEIIENDGJIP-UHFFFAOYSA-N
XLogP2.39
TPSA142.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]-3-phenylurea
CID 170352100
methyl N-[4-[3-amino-7-[2-(1-hydroxycyclopentyl)ethynyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate
CID 170422445
methyl N-[4-[3-amino-7-(5-morpholin-4-ylpent-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]carbamate
CID 170422434
N-[4-(3-amino-7-bromo-1H-indazol-5-yl)-2-pyridinyl]cyclopropanecarboxamide
CID 170352157
N-[4-(3-amino-7-bromo-1H-indazol-5-yl)-2-pyridinyl]-3-methylbutanamide
CID 170352373
1-[4-(3-amino-7-bromo-1H-indazol-5-yl)-2-pyridinyl]-3-ethylurea
CID 170352441
methyl 4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 170352350
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
methyl N-[4-[3-amino-7-[4-(difluoromethyl)phenyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate
CID 170422415
1-[2-[3-amino-5-[2-(oxetan-3-ylamino)-4-pyridinyl]-1H-indazol-7-yl]ethynyl]cyclopentan-1-ol
CID 170352325
5-[2-(cyclohexylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-3-amine
CID 170352536
4-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-2-amine;[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-pyridinyl]carbamic acid
CID 130378496

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-7-(3-amino-3-methylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]carbamic acid?
The IUPAC name of [4-[3-amino-7-(3-amino-3-methylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]carbamic acid (CID 170351977) is [4-[3-amino-7-(3-amino-3-methylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]carbamic acid.
What is the SMILES notation for [4-[3-amino-7-(3-amino-3-methylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]carbamic acid?
The canonical SMILES for [4-[3-amino-7-(3-amino-3-methylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]carbamic acid is CC(C)(N)C#Cc1cc(-c2ccnc(NC(=O)O)c2)cc2c(N)n[nH]c12.
What is the InChIKey of [4-[3-amino-7-(3-amino-3-methylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]carbamic acid?
The InChIKey is JCYGEIIENDGJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-18(2,20)5-3-11-7-12(8-13-15(11)23-24-16(13)19)10-4-6-21-14(9-10)22-17(25)26/h4,6-9H,20H2,1-2H3,(H,21,22)(H,25,26)(H3,19,23,24).
What are the key properties of [4-[3-amino-7-(3-amino-3-methylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]carbamic acid?
[4-[3-amino-7-(3-amino-3-methylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]carbamic acid has a molecular weight of 350.38 g/mol, XLogP of 2.39, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-7-(3-amino-3-methylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 170351977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).