1-cyclobutyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide

C28H32N10O2 — CID 135355815

IUPAC1-cyclobutyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CCC4NC(=O)c3cn(C4CCC4)nn3)n2)cn1
InChIInChI=1S/C28H32N10O2/c1-36-14-20(12-30-36)31-28-29-9-7-24(33-28)18-5-6-23-19(11-18)13-37(22-16-40-17-22)10-8-25(23)32-27(39)26-15-38(35-34-26)21-3-2-4-21/h5-7,9,11-12,14-15,21-22,25H,2-4,8,10,13,16-17H2,1H3,(H,32,39)(H,29,31,33)
InChIKeyRLRYTVUORICEOL-UHFFFAOYSA-N
MW540.63 g/mol
LogP3.01
Rot. Bonds7

About 1-cyclobutyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide

1-cyclobutyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide (PubChem CID 135355815) has the molecular formula C28H32N10O2 and a molecular weight of 540.63 g/mol. Its IUPAC name is 1-cyclobutyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-cyclobutyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
PubChem CID135355815
Molecular FormulaC28H32N10O2
Molecular Weight540.63 g/mol
Exact Mass540.27
IUPAC Name1-cyclobutyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CCC4NC(=O)c3cn(C4CCC4)nn3)n2)cn1
InChIInChI=1S/C28H32N10O2/c1-36-14-20(12-30-36)31-28-29-9-7-24(33-28)18-5-6-23-19(11-18)13-37(22-16-40-17-22)10-8-25(23)32-27(39)26-15-38(35-34-26)21-3-2-4-21/h5-7,9,11-12,14-15,21-22,25H,2-4,8,10,13,16-17H2,1H3,(H,32,39)(H,29,31,33)
InChIKeyRLRYTVUORICEOL-UHFFFAOYSA-N
XLogP3.01
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-cyclobutyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide?
The IUPAC name of 1-cyclobutyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide (CID 135355815) is 1-cyclobutyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-cyclobutyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide?
The canonical SMILES for 1-cyclobutyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide is Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CCC4NC(=O)c3cn(C4CCC4)nn3)n2)cn1.
What is the InChIKey of 1-cyclobutyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide?
The InChIKey is RLRYTVUORICEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N10O2/c1-36-14-20(12-30-36)31-28-29-9-7-24(33-28)18-5-6-23-19(11-18)13-37(22-16-40-17-22)10-8-25(23)32-27(39)26-15-38(35-34-26)21-3-2-4-21/h5-7,9,11-12,14-15,21-22,25H,2-4,8,10,13,16-17H2,1H3,(H,32,39)(H,29,31,33).
What are the key properties of 1-cyclobutyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide?
1-cyclobutyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide has a molecular weight of 540.63 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide is sourced from PubChem (CID 135355815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).