1-[2-[3-amino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indazol-7-yl]ethynyl]cyclohexan-1-ol

C22H21N5O — CID 170352269

IUPAC1-[2-[3-amino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indazol-7-yl]ethynyl]cyclohexan-1-ol
SMILESNc1n[nH]c2c(C#CC3(O)CCCCC3)cc(-c3ccnc4[nH]ccc34)cc12
InChIInChI=1S/C22H21N5O/c23-20-18-13-15(16-5-10-24-21-17(16)6-11-25-21)12-14(19(18)26-27-20)4-9-22(28)7-2-1-3-8-22/h5-6,10-13,28H,1-3,7-8H2,(H,24,25)(H3,23,26,27)
InChIKeyPVADXTNHDOSFMV-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.74
Rot. Bonds1

About 1-[2-[3-amino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indazol-7-yl]ethynyl]cyclohexan-1-ol

1-[2-[3-amino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indazol-7-yl]ethynyl]cyclohexan-1-ol (PubChem CID 170352269) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[2-[3-amino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indazol-7-yl]ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[3-amino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indazol-7-yl]ethynyl]cyclohexan-1-ol
PubChem CID170352269
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name1-[2-[3-amino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indazol-7-yl]ethynyl]cyclohexan-1-ol
SMILESNc1n[nH]c2c(C#CC3(O)CCCCC3)cc(-c3ccnc4[nH]ccc34)cc12
InChIInChI=1S/C22H21N5O/c23-20-18-13-15(16-5-10-24-21-17(16)6-11-25-21)12-14(19(18)26-27-20)4-9-22(28)7-2-1-3-8-22/h5-6,10-13,28H,1-3,7-8H2,(H,24,25)(H3,23,26,27)
InChIKeyPVADXTNHDOSFMV-UHFFFAOYSA-N
XLogP3.74
TPSA103.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-amino-5-[2-(oxetan-3-ylamino)-4-pyridinyl]-1H-indazol-7-yl]ethynyl]cyclopentan-1-ol
CID 170352325
methyl N-[4-[3-amino-7-[2-(1-hydroxycyclopentyl)ethynyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate
CID 170422445
7-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indazol-3-amine
CID 170351909
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
5-[2-(cyclohexylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-3-amine
CID 170352536
methyl 4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 170352350
3-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
CID 57482985
5-(2-cyclobutyl-1H-imidazo[4,5-b]pyridin-7-yl)-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-3-amine
CID 170351888
1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidin-4-ol
CID 170449570
4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 57482994
6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-isoquinolin-1-one
CID 170449822
1-[2-[2-amino-4-(3-amino-1H-indazol-5-yl)-3-pyridinyl]ethyl]cyclohexan-1-ol
CID 170352169

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-amino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indazol-7-yl]ethynyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-[3-amino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indazol-7-yl]ethynyl]cyclohexan-1-ol (CID 170352269) is 1-[2-[3-amino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indazol-7-yl]ethynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-[3-amino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indazol-7-yl]ethynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-[3-amino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indazol-7-yl]ethynyl]cyclohexan-1-ol is Nc1n[nH]c2c(C#CC3(O)CCCCC3)cc(-c3ccnc4[nH]ccc34)cc12.
What is the InChIKey of 1-[2-[3-amino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indazol-7-yl]ethynyl]cyclohexan-1-ol?
The InChIKey is PVADXTNHDOSFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c23-20-18-13-15(16-5-10-24-21-17(16)6-11-25-21)12-14(19(18)26-27-20)4-9-22(28)7-2-1-3-8-22/h5-6,10-13,28H,1-3,7-8H2,(H,24,25)(H3,23,26,27).
What are the key properties of 1-[2-[3-amino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indazol-7-yl]ethynyl]cyclohexan-1-ol?
1-[2-[3-amino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indazol-7-yl]ethynyl]cyclohexan-1-ol has a molecular weight of 371.44 g/mol, XLogP of 3.74, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-amino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indazol-7-yl]ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 170352269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).