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

C30H37N9O3 — CID 135356072

IUPAC5-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3CCOCC3)CC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIInChI=1S/C30H37N9O3/c1-30(2,3)28-36-26(37-42-28)27(40)34-25-8-12-39(22-9-13-41-14-10-22)17-20-15-19(5-6-23(20)25)24-7-11-31-29(35-24)33-21-16-32-38(4)18-21/h5-7,11,15-16,18,22,25H,8-10,12-14,17H2,1-4H3,(H,34,40)(H,31,33,35)/t25-/m1/s1
InChIKeyXSMIEZBSHBBFMO-RUZDIDTESA-N
MW571.69 g/mol
LogP4.16
Rot. Bonds6

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

5-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 135356072) has the molecular formula C30H37N9O3 and a molecular weight of 571.69 g/mol. Its IUPAC name is 5-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID135356072
Molecular FormulaC30H37N9O3
Molecular Weight571.69 g/mol
Exact Mass571.30
IUPAC Name5-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3CCOCC3)CC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIInChI=1S/C30H37N9O3/c1-30(2,3)28-36-26(37-42-28)27(40)34-25-8-12-39(22-9-13-41-14-10-22)17-20-15-19(5-6-23(20)25)24-7-11-31-29(35-24)33-21-16-32-38(4)18-21/h5-7,11,15-16,18,22,25H,8-10,12-14,17H2,1-4H3,(H,34,40)(H,31,33,35)/t25-/m1/s1
InChIKeyXSMIEZBSHBBFMO-RUZDIDTESA-N
XLogP4.16
TPSA136.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.69
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (CID 135356072) is 5-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide is Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3CCOCC3)CC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1.
What is the InChIKey of 5-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is XSMIEZBSHBBFMO-RUZDIDTESA-N. The full InChI is InChI=1S/C30H37N9O3/c1-30(2,3)28-36-26(37-42-28)27(40)34-25-8-12-39(22-9-13-41-14-10-22)17-20-15-19(5-6-23(20)25)24-7-11-31-29(35-24)33-21-16-32-38(4)18-21/h5-7,11,15-16,18,22,25H,8-10,12-14,17H2,1-4H3,(H,34,40)(H,31,33,35)/t25-/m1/s1.
What are the key properties of 5-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 571.69 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 135356072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).