5-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C19H22N8O — CID 133406951

IUPAC5-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESNC(=O)C1NNC2CCC(Nc3ncnc4c3cnn4-c3ccccc3)CC21
InChIInChI=1S/C19H22N8O/c20-17(28)16-13-8-11(6-7-15(13)25-26-16)24-18-14-9-23-27(19(14)22-10-21-18)12-4-2-1-3-5-12/h1-5,9-11,13,15-16,25-26H,6-8H2,(H2,20,28)(H,21,22,24)
InChIKeyMDVFKGXAVGVLRT-UHFFFAOYSA-N
MW378.44 g/mol
LogP0.73
Rot. Bonds4

About 5-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

5-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 133406951) has the molecular formula C19H22N8O and a molecular weight of 378.44 g/mol. Its IUPAC name is 5-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID133406951
Molecular FormulaC19H22N8O
Molecular Weight378.44 g/mol
Exact Mass378.19
IUPAC Name5-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESNC(=O)C1NNC2CCC(Nc3ncnc4c3cnn4-c3ccccc3)CC21
InChIInChI=1S/C19H22N8O/c20-17(28)16-13-8-11(6-7-15(13)25-26-16)24-18-14-9-23-27(19(14)22-10-21-18)12-4-2-1-3-5-12/h1-5,9-11,13,15-16,25-26H,6-8H2,(H2,20,28)(H,21,22,24)
InChIKeyMDVFKGXAVGVLRT-UHFFFAOYSA-N
XLogP0.73
TPSA122.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide with MolForge

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Related Compounds

5-(thieno[2,3-d]pyrimidin-4-ylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 133406930
N-(3-methoxycyclohexyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133399449
2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide
CID 43235572
N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 127441908
5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 133406929
N-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 154836519
N-(1-oxaspiro[5.5]undecan-4-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133377862
1-cyclopentyl-2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol
CID 133306905
5-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 133406956
N-methyl-2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide
CID 43215057
N-cyclohexyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866420
S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate
CID 88782245

Frequently Asked Questions

What is the IUPAC name of 5-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of 5-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 133406951) is 5-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is NC(=O)C1NNC2CCC(Nc3ncnc4c3cnn4-c3ccccc3)CC21.
What is the InChIKey of 5-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is MDVFKGXAVGVLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O/c20-17(28)16-13-8-11(6-7-15(13)25-26-16)24-18-14-9-23-27(19(14)22-10-21-18)12-4-2-1-3-5-12/h1-5,9-11,13,15-16,25-26H,6-8H2,(H2,20,28)(H,21,22,24).
What are the key properties of 5-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
5-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 378.44 g/mol, XLogP of 0.73, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 133406951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).