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

C29H35N9O3 — CID 135355851

IUPAC5-tert-butyl-N-[(5R)-2-(3-hydroxycyclobutyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3CC(O)C3)CC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIInChI=1S/C29H35N9O3/c1-29(2,3)27-35-25(36-41-27)26(40)33-24-8-10-38(20-12-21(39)13-20)15-18-11-17(5-6-22(18)24)23-7-9-30-28(34-23)32-19-14-31-37(4)16-19/h5-7,9,11,14,16,20-21,24,39H,8,10,12-13,15H2,1-4H3,(H,33,40)(H,30,32,34)/t20?,21?,24-/m1/s1
InChIKeyRQHHQXHKMXPGLU-SLXFGWRHSA-N
MW557.66 g/mol
LogP3.50
Rot. Bonds6

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

5-tert-butyl-N-[(5R)-2-(3-hydroxycyclobutyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 135355851) has the molecular formula C29H35N9O3 and a molecular weight of 557.66 g/mol. Its IUPAC name is 5-tert-butyl-N-[(5R)-2-(3-hydroxycyclobutyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-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)-2-(3-hydroxycyclobutyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID135355851
Molecular FormulaC29H35N9O3
Molecular Weight557.66 g/mol
Exact Mass557.29
IUPAC Name5-tert-butyl-N-[(5R)-2-(3-hydroxycyclobutyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3CC(O)C3)CC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIInChI=1S/C29H35N9O3/c1-29(2,3)27-35-25(36-41-27)26(40)33-24-8-10-38(20-12-21(39)13-20)15-18-11-17(5-6-22(18)24)23-7-9-30-28(34-23)32-19-14-31-37(4)16-19/h5-7,9,11,14,16,20-21,24,39H,8,10,12-13,15H2,1-4H3,(H,33,40)(H,30,32,34)/t20?,21?,24-/m1/s1
InChIKeyRQHHQXHKMXPGLU-SLXFGWRHSA-N
XLogP3.50
TPSA147.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(5R)-2-(3-hydroxycyclobutyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-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)-2-(3-hydroxycyclobutyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (CID 135355851) is 5-tert-butyl-N-[(5R)-2-(3-hydroxycyclobutyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-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)-2-(3-hydroxycyclobutyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-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)-2-(3-hydroxycyclobutyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide is Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3CC(O)C3)CC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1.
What is the InChIKey of 5-tert-butyl-N-[(5R)-2-(3-hydroxycyclobutyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is RQHHQXHKMXPGLU-SLXFGWRHSA-N. The full InChI is InChI=1S/C29H35N9O3/c1-29(2,3)27-35-25(36-41-27)26(40)33-24-8-10-38(20-12-21(39)13-20)15-18-11-17(5-6-22(18)24)23-7-9-30-28(34-23)32-19-14-31-37(4)16-19/h5-7,9,11,14,16,20-21,24,39H,8,10,12-13,15H2,1-4H3,(H,33,40)(H,30,32,34)/t20?,21?,24-/m1/s1.
What are the key properties of 5-tert-butyl-N-[(5R)-2-(3-hydroxycyclobutyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[(5R)-2-(3-hydroxycyclobutyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 557.66 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(5R)-2-(3-hydroxycyclobutyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 135355851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).