2-methyl-2-[5-[2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetyl]-1,3,4-oxadiazol-2-yl]propanenitrile

C27H29N9O2 — CID 149080256

IUPAC2-methyl-2-[5-[2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetyl]-1,3,4-oxadiazol-2-yl]propanenitrile
SMILESCN1CCC(CC(=O)c2nnc(C(C)(C)C#N)o2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
InChIInChI=1S/C27H29N9O2/c1-27(2,16-28)25-34-33-24(38-25)23(37)12-17-8-10-35(3)14-19-11-18(5-6-21(17)19)22-7-9-29-26(32-22)31-20-13-30-36(4)15-20/h5-7,9,11,13,15,17H,8,10,12,14H2,1-4H3,(H,29,31,32)
InChIKeyQQEJKZJIDDTHMQ-UHFFFAOYSA-N
MW511.59 g/mol
LogP4.00
Rot. Bonds7

About 2-methyl-2-[5-[2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetyl]-1,3,4-oxadiazol-2-yl]propanenitrile

2-methyl-2-[5-[2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetyl]-1,3,4-oxadiazol-2-yl]propanenitrile (PubChem CID 149080256) has the molecular formula C27H29N9O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 2-methyl-2-[5-[2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetyl]-1,3,4-oxadiazol-2-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[5-[2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetyl]-1,3,4-oxadiazol-2-yl]propanenitrile
PubChem CID149080256
Molecular FormulaC27H29N9O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name2-methyl-2-[5-[2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetyl]-1,3,4-oxadiazol-2-yl]propanenitrile
SMILESCN1CCC(CC(=O)c2nnc(C(C)(C)C#N)o2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
InChIInChI=1S/C27H29N9O2/c1-27(2,16-28)25-34-33-24(38-25)23(37)12-17-8-10-35(3)14-19-11-18(5-6-21(17)19)22-7-9-29-26(32-22)31-20-13-30-36(4)15-20/h5-7,9,11,13,15,17H,8,10,12,14H2,1-4H3,(H,29,31,32)
InChIKeyQQEJKZJIDDTHMQ-UHFFFAOYSA-N
XLogP4.00
TPSA138.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-methyl-2-[5-[2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetyl]-1,3,4-oxadiazol-2-yl]propanenitrile with MolForge

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Launch Full Analysis

Related Compounds

1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3S)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
CID 157477874
1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone
CID 147355427
1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[3-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone
CID 161130209
1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxan-4-one
CID 162041717
tert-butyl 8-bromo-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 162246409
5-tert-butyl-N-[(5R)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 135356447
5-tert-butyl-N-[(5S)-2-(2-hydroxypropyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 135356059
5-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 135356371
5-tert-butyl-N-[(5S)-2-[(2R)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 135356058
5-tert-butyl-N-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 135356104
5-(3,3-difluorocyclobutyl)-N-[(5S)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 135356068
5-tert-butyl-N-[(6S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,3,4-oxadiazole-2-carboxamide
CID 135356034

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-[2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetyl]-1,3,4-oxadiazol-2-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[5-[2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetyl]-1,3,4-oxadiazol-2-yl]propanenitrile (CID 149080256) is 2-methyl-2-[5-[2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetyl]-1,3,4-oxadiazol-2-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[5-[2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetyl]-1,3,4-oxadiazol-2-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[5-[2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetyl]-1,3,4-oxadiazol-2-yl]propanenitrile is CN1CCC(CC(=O)c2nnc(C(C)(C)C#N)o2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1.
What is the InChIKey of 2-methyl-2-[5-[2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetyl]-1,3,4-oxadiazol-2-yl]propanenitrile?
The InChIKey is QQEJKZJIDDTHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O2/c1-27(2,16-28)25-34-33-24(38-25)23(37)12-17-8-10-35(3)14-19-11-18(5-6-21(17)19)22-7-9-29-26(32-22)31-20-13-30-36(4)15-20/h5-7,9,11,13,15,17H,8,10,12,14H2,1-4H3,(H,29,31,32).
What are the key properties of 2-methyl-2-[5-[2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetyl]-1,3,4-oxadiazol-2-yl]propanenitrile?
2-methyl-2-[5-[2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetyl]-1,3,4-oxadiazol-2-yl]propanenitrile has a molecular weight of 511.59 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-[2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetyl]-1,3,4-oxadiazol-2-yl]propanenitrile is sourced from PubChem (CID 149080256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).