1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]triazole-4-carboxamide

C25H30N10O — CID 135356335

IUPAC1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]triazole-4-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CNCC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIInChI=1S/C25H30N10O/c1-25(2,3)35-15-22(32-33-35)23(36)30-21-7-9-26-12-17-11-16(5-6-19(17)21)20-8-10-27-24(31-20)29-18-13-28-34(4)14-18/h5-6,8,10-11,13-15,21,26H,7,9,12H2,1-4H3,(H,30,36)(H,27,29,31)/t21-/m1/s1
InChIKeySQUKNIJRZTUQBU-OAQYLSRUSA-N
MW486.58 g/mol
LogP2.93
Rot. Bonds5

About 1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]triazole-4-carboxamide

1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]triazole-4-carboxamide (PubChem CID 135356335) has the molecular formula C25H30N10O and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]triazole-4-carboxamide
PubChem CID135356335
Molecular FormulaC25H30N10O
Molecular Weight486.58 g/mol
Exact Mass486.26
IUPAC Name1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]triazole-4-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CNCC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIInChI=1S/C25H30N10O/c1-25(2,3)35-15-22(32-33-35)23(36)30-21-7-9-26-12-17-11-16(5-6-19(17)21)20-8-10-27-24(31-20)29-18-13-28-34(4)14-18/h5-6,8,10-11,13-15,21,26H,7,9,12H2,1-4H3,(H,30,36)(H,27,29,31)/t21-/m1/s1
InChIKeySQUKNIJRZTUQBU-OAQYLSRUSA-N
XLogP2.93
TPSA127.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]triazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]triazole-4-carboxamide (CID 135356335) is 1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]triazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]triazole-4-carboxamide is Cn1cc(Nc2nccc(-c3ccc4c(c3)CNCC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.
What is the InChIKey of 1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]triazole-4-carboxamide?
The InChIKey is SQUKNIJRZTUQBU-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30N10O/c1-25(2,3)35-15-22(32-33-35)23(36)30-21-7-9-26-12-17-11-16(5-6-19(17)21)20-8-10-27-24(31-20)29-18-13-28-34(4)14-18/h5-6,8,10-11,13-15,21,26H,7,9,12H2,1-4H3,(H,30,36)(H,27,29,31)/t21-/m1/s1.
What are the key properties of 1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]triazole-4-carboxamide?
1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]triazole-4-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]triazole-4-carboxamide is sourced from PubChem (CID 135356335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).