8-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-(3-methylbutanoyl)-3,5-dihydro-2H-1-benzazepin-4-one

C26H26N6O2 — CID 153100551

IUPAC8-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-(3-methylbutanoyl)-3,5-dihydro-2H-1-benzazepin-4-one
SMILESCC(C)CC(=O)N1CCC(=O)Cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc21
InChIInChI=1S/C26H26N6O2/c1-16(2)11-25(34)32-10-8-21(33)13-17-3-4-18(14-23(17)32)26-27-9-7-24(30-26)29-20-5-6-22-19(12-20)15-28-31-22/h3-7,9,12,14-16H,8,10-11,13H2,1-2H3,(H,28,31)(H,27,29,30)
InChIKeyVQZFCASDVUQEAC-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.66
Rot. Bonds5

About 8-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-(3-methylbutanoyl)-3,5-dihydro-2H-1-benzazepin-4-one

8-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-(3-methylbutanoyl)-3,5-dihydro-2H-1-benzazepin-4-one (PubChem CID 153100551) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 8-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-(3-methylbutanoyl)-3,5-dihydro-2H-1-benzazepin-4-one.

Molecular Properties

Compound Name8-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-(3-methylbutanoyl)-3,5-dihydro-2H-1-benzazepin-4-one
PubChem CID153100551
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name8-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-(3-methylbutanoyl)-3,5-dihydro-2H-1-benzazepin-4-one
SMILESCC(C)CC(=O)N1CCC(=O)Cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc21
InChIInChI=1S/C26H26N6O2/c1-16(2)11-25(34)32-10-8-21(33)13-17-3-4-18(14-23(17)32)26-27-9-7-24(30-26)29-20-5-6-22-19(12-20)15-28-31-22/h3-7,9,12,14-16H,8,10-11,13H2,1-2H3,(H,28,31)(H,27,29,30)
InChIKeyVQZFCASDVUQEAC-UHFFFAOYSA-N
XLogP4.66
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(1-aminoethyl)phenyl]pyrimidin-4-yl]-1H-indazol-5-amine
CID 90095924
2-[3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-1-piperazin-1-ylethanone
CID 90095818
2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-3-(pyridazin-4-ylamino)propanal
CID 146588163
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
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]-1H-indole-2-carboxamide
CID 137381918
5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide
CID 137369561
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
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
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-indole-2-carboxamide
CID 137379383
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1-benzothiophene-2-carboxamide
CID 137369535
2-(1-cyclohexylpiperidin-3-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone
CID 162097987
N-[2-(2-isoquinolin-3-yl-1H-indol-6-yl)pyrimidin-4-yl]-1H-indazol-5-amine
CID 137387403

Frequently Asked Questions

What is the IUPAC name of 8-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-(3-methylbutanoyl)-3,5-dihydro-2H-1-benzazepin-4-one?
The IUPAC name of 8-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-(3-methylbutanoyl)-3,5-dihydro-2H-1-benzazepin-4-one (CID 153100551) is 8-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-(3-methylbutanoyl)-3,5-dihydro-2H-1-benzazepin-4-one.
What is the SMILES notation for 8-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-(3-methylbutanoyl)-3,5-dihydro-2H-1-benzazepin-4-one?
The canonical SMILES for 8-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-(3-methylbutanoyl)-3,5-dihydro-2H-1-benzazepin-4-one is CC(C)CC(=O)N1CCC(=O)Cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc21.
What is the InChIKey of 8-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-(3-methylbutanoyl)-3,5-dihydro-2H-1-benzazepin-4-one?
The InChIKey is VQZFCASDVUQEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-16(2)11-25(34)32-10-8-21(33)13-17-3-4-18(14-23(17)32)26-27-9-7-24(30-26)29-20-5-6-22-19(12-20)15-28-31-22/h3-7,9,12,14-16H,8,10-11,13H2,1-2H3,(H,28,31)(H,27,29,30).
What are the key properties of 8-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-(3-methylbutanoyl)-3,5-dihydro-2H-1-benzazepin-4-one?
8-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-(3-methylbutanoyl)-3,5-dihydro-2H-1-benzazepin-4-one has a molecular weight of 454.53 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-(3-methylbutanoyl)-3,5-dihydro-2H-1-benzazepin-4-one is sourced from PubChem (CID 153100551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).