5-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1,3-dihydroisoindole-2-carboxamide

C24H27N9O — CID 146047243

IUPAC5-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1,3-dihydroisoindole-2-carboxamide
SMILESO=C(Nc1ccnnc1)N1Cc2ccc(-c3nccc(NC4CCC5NNCC5C4)n3)cc2C1
InChIInChI=1S/C24H27N9O/c34-24(30-20-5-8-26-27-12-20)33-13-16-2-1-15(9-18(16)14-33)23-25-7-6-22(31-23)29-19-3-4-21-17(10-19)11-28-32-21/h1-2,5-9,12,17,19,21,28,32H,3-4,10-11,13-14H2,(H,25,29,31)(H,26,30,34)
InChIKeyJXKNHHRSVPIZLQ-UHFFFAOYSA-N
MW457.54 g/mol
LogP2.54
Rot. Bonds4

About 5-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1,3-dihydroisoindole-2-carboxamide

5-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1,3-dihydroisoindole-2-carboxamide (PubChem CID 146047243) has the molecular formula C24H27N9O and a molecular weight of 457.54 g/mol. Its IUPAC name is 5-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound Name5-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1,3-dihydroisoindole-2-carboxamide
PubChem CID146047243
Molecular FormulaC24H27N9O
Molecular Weight457.54 g/mol
Exact Mass457.23
IUPAC Name5-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1,3-dihydroisoindole-2-carboxamide
SMILESO=C(Nc1ccnnc1)N1Cc2ccc(-c3nccc(NC4CCC5NNCC5C4)n3)cc2C1
InChIInChI=1S/C24H27N9O/c34-24(30-20-5-8-26-27-12-20)33-13-16-2-1-15(9-18(16)14-33)23-25-7-6-22(31-23)29-19-3-4-21-17(10-19)11-28-32-21/h1-2,5-9,12,17,19,21,28,32H,3-4,10-11,13-14H2,(H,25,29,31)(H,26,30,34)
InChIKeyJXKNHHRSVPIZLQ-UHFFFAOYSA-N
XLogP2.54
TPSA119.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1,3-dihydroisoindole-2-carboxamide with MolForge

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Related Compounds

N-[3-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]phenyl]-2-morpholin-4-ylacetamide
CID 138375396
6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(3-fluoro-4-pyridinyl)-1H-indole-2-carboxamide
CID 165414545
N-[2-[2-(1,3-benzoxazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine
CID 165414582
tert-butyl N-(1H-indazol-5-yl)-N-[2-[2-(pyridazin-4-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]carbamate
CID 137381846
[5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyridin-3-ylmethanone
CID 165414606
phenyl 5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate
CID 165414570
(3-nitrosocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
CID 170390275
1-azabicyclo[3.2.2]nonan-4-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166041721
N-cyclopropyl-4-[4-(cyclopropylamino)pyrimidin-2-yl]benzamide
CID 117084829
5-[4-(1H-isoindol-5-ylamino)pyrimidin-2-yl]-3-methyl-N-pyridazin-4-yl-2,3-dihydro-1H-indole-2-carboxamide
CID 167560154
[1-methyl-4-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazole-2-carbonyl)-1,3-dihydroisoindol-4-yl]azetidin-2-yl]-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
CID 137387820
cis-(1R,2S)-4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1,2-diol
CID 138020161

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of 5-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1,3-dihydroisoindole-2-carboxamide (CID 146047243) is 5-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for 5-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for 5-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1,3-dihydroisoindole-2-carboxamide is O=C(Nc1ccnnc1)N1Cc2ccc(-c3nccc(NC4CCC5NNCC5C4)n3)cc2C1.
What is the InChIKey of 5-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is JXKNHHRSVPIZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O/c34-24(30-20-5-8-26-27-12-20)33-13-16-2-1-15(9-18(16)14-33)23-25-7-6-22(31-23)29-19-3-4-21-17(10-19)11-28-32-21/h1-2,5-9,12,17,19,21,28,32H,3-4,10-11,13-14H2,(H,25,29,31)(H,26,30,34).
What are the key properties of 5-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1,3-dihydroisoindole-2-carboxamide?
5-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 457.54 g/mol, XLogP of 2.54, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 146047243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).