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

C21H23N7O — CID 133406969

IUPAC5-[(2-pyridin-4-ylquinazolin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESNC(=O)C1NNC2CCC(Nc3nc(-c4ccncc4)nc4ccccc34)CC21
InChIInChI=1S/C21H23N7O/c22-19(29)18-15-11-13(5-6-17(15)27-28-18)24-21-14-3-1-2-4-16(14)25-20(26-21)12-7-9-23-10-8-12/h1-4,7-10,13,15,17-18,27-28H,5-6,11H2,(H2,22,29)(H,24,25,26)
InChIKeyBFTOGPGLQXOMCD-UHFFFAOYSA-N
MW389.46 g/mol
LogP1.60
Rot. Bonds4

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

5-[(2-pyridin-4-ylquinazolin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 133406969) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 5-[(2-pyridin-4-ylquinazolin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2-pyridin-4-ylquinazolin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID133406969
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name5-[(2-pyridin-4-ylquinazolin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESNC(=O)C1NNC2CCC(Nc3nc(-c4ccncc4)nc4ccccc34)CC21
InChIInChI=1S/C21H23N7O/c22-19(29)18-15-11-13(5-6-17(15)27-28-18)24-21-14-3-1-2-4-16(14)25-20(26-21)12-7-9-23-10-8-12/h1-4,7-10,13,15,17-18,27-28H,5-6,11H2,(H2,22,29)(H,24,25,26)
InChIKeyBFTOGPGLQXOMCD-UHFFFAOYSA-N
XLogP1.60
TPSA117.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-pyridin-4-ylquinazolin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of 5-[(2-pyridin-4-ylquinazolin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 133406969) is 5-[(2-pyridin-4-ylquinazolin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[(2-pyridin-4-ylquinazolin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[(2-pyridin-4-ylquinazolin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is NC(=O)C1NNC2CCC(Nc3nc(-c4ccncc4)nc4ccccc34)CC21.
What is the InChIKey of 5-[(2-pyridin-4-ylquinazolin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is BFTOGPGLQXOMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c22-19(29)18-15-11-13(5-6-17(15)27-28-18)24-21-14-3-1-2-4-16(14)25-20(26-21)12-7-9-23-10-8-12/h1-4,7-10,13,15,17-18,27-28H,5-6,11H2,(H2,22,29)(H,24,25,26).
What are the key properties of 5-[(2-pyridin-4-ylquinazolin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
5-[(2-pyridin-4-ylquinazolin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 389.46 g/mol, XLogP of 1.60, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-pyridin-4-ylquinazolin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 133406969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).