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

C25H29N9O2 — CID 135355859

IUPAC5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CCNCC4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIInChI=1S/C25H29N9O2/c1-25(2,3)23-32-21(33-36-23)22(35)30-20-13-26-9-7-15-11-16(5-6-18(15)20)19-8-10-27-24(31-19)29-17-12-28-34(4)14-17/h5-6,8,10-12,14,20,26H,7,9,13H2,1-4H3,(H,30,35)(H,27,29,31)
InChIKeyDEICZIXYTPURPR-UHFFFAOYSA-N
MW487.57 g/mol
LogP2.92
Rot. Bonds5

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

5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 135355859) has the molecular formula C25H29N9O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID135355859
Molecular FormulaC25H29N9O2
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Name5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CCNCC4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIInChI=1S/C25H29N9O2/c1-25(2,3)23-32-21(33-36-23)22(35)30-20-13-26-9-7-15-11-16(5-6-18(15)20)19-8-10-27-24(31-19)29-17-12-28-34(4)14-17/h5-6,8,10-12,14,20,26H,7,9,13H2,1-4H3,(H,30,35)(H,27,29,31)
InChIKeyDEICZIXYTPURPR-UHFFFAOYSA-N
XLogP2.92
TPSA135.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (CID 135355859) is 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide is Cn1cc(Nc2nccc(-c3ccc4c(c3)CCNCC4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1.
What is the InChIKey of 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is DEICZIXYTPURPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O2/c1-25(2,3)23-32-21(33-36-23)22(35)30-20-13-26-9-7-15-11-16(5-6-18(15)20)19-8-10-27-24(31-19)29-17-12-28-34(4)14-17/h5-6,8,10-12,14,20,26H,7,9,13H2,1-4H3,(H,30,35)(H,27,29,31).
What are the key properties of 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 487.57 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 135355859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).