2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-3-(pyridazin-4-ylamino)propanal

C26H23N9O — CID 146588163

IUPAC2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-3-(pyridazin-4-ylamino)propanal
SMILESO=CC(CNc1ccnnc1)N1Cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2C1
InChIInChI=1S/C26H23N9O/c36-16-23(13-28-22-5-8-29-30-12-22)35-14-18-2-1-17(9-20(18)15-35)26-27-7-6-25(33-26)32-21-3-4-24-19(10-21)11-31-34-24/h1-12,16,23H,13-15H2,(H,28,29)(H,31,34)(H,27,32,33)
InChIKeyABRJJLPKXAUZSY-UHFFFAOYSA-N
MW477.53 g/mol
LogP3.55
Rot. Bonds8

About 2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-3-(pyridazin-4-ylamino)propanal

2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-3-(pyridazin-4-ylamino)propanal (PubChem CID 146588163) has the molecular formula C26H23N9O and a molecular weight of 477.53 g/mol. Its IUPAC name is 2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-3-(pyridazin-4-ylamino)propanal.

Molecular Properties

Compound Name2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-3-(pyridazin-4-ylamino)propanal
PubChem CID146588163
Molecular FormulaC26H23N9O
Molecular Weight477.53 g/mol
Exact Mass477.20
IUPAC Name2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-3-(pyridazin-4-ylamino)propanal
SMILESO=CC(CNc1ccnnc1)N1Cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2C1
InChIInChI=1S/C26H23N9O/c36-16-23(13-28-22-5-8-29-30-12-22)35-14-18-2-1-17(9-20(18)15-35)26-27-7-6-25(33-26)32-21-3-4-24-19(10-21)11-31-34-24/h1-12,16,23H,13-15H2,(H,28,29)(H,31,34)(H,27,32,33)
InChIKeyABRJJLPKXAUZSY-UHFFFAOYSA-N
XLogP3.55
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide
CID 137369561
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1-benzothiophene-2-carboxamide
CID 137369535
N-[2-[4-(1-aminoethyl)phenyl]pyrimidin-4-yl]-1H-indazol-5-amine
CID 90095924
8-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-(3-methylbutanoyl)-3,5-dihydro-2H-1-benzazepin-4-one
CID 153100551
N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]acetamide
CID 137381939
1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]ethanone
CID 147177808
1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-(1,2,4-triazin-5-yl)ethanone
CID 153252153
2-(5-chloropyridazin-4-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone
CID 147495090
N-(3-chloropyridazin-4-yl)-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137369649
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]-1H-indole-2-carboxamide
CID 137381918
N-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 166862949
2-[3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-1-piperazin-1-ylethanone
CID 90095818

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-3-(pyridazin-4-ylamino)propanal?
The IUPAC name of 2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-3-(pyridazin-4-ylamino)propanal (CID 146588163) is 2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-3-(pyridazin-4-ylamino)propanal.
What is the SMILES notation for 2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-3-(pyridazin-4-ylamino)propanal?
The canonical SMILES for 2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-3-(pyridazin-4-ylamino)propanal is O=CC(CNc1ccnnc1)N1Cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2C1.
What is the InChIKey of 2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-3-(pyridazin-4-ylamino)propanal?
The InChIKey is ABRJJLPKXAUZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N9O/c36-16-23(13-28-22-5-8-29-30-12-22)35-14-18-2-1-17(9-20(18)15-35)26-27-7-6-25(33-26)32-21-3-4-24-19(10-21)11-31-34-24/h1-12,16,23H,13-15H2,(H,28,29)(H,31,34)(H,27,32,33).
What are the key properties of 2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-3-(pyridazin-4-ylamino)propanal?
2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-3-(pyridazin-4-ylamino)propanal has a molecular weight of 477.53 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-3-(pyridazin-4-ylamino)propanal is sourced from PubChem (CID 146588163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).