2-[2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone

C54H70N14O4 — CID 158489553

IUPAC2-[2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone
SMILESCC(C)OC1CN(C(=O)CC2CCNCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1.CCN1CCC(CC(=O)N2CC(OC(C)C)C2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
InChIInChI=1S/C28H37N7O2.C26H33N7O2/c1-5-34-11-9-20(13-27(36)35-17-24(18-35)37-19(2)3)25-7-6-21(12-22(25)15-34)26-8-10-29-28(32-26)31-23-14-30-33(4)16-23;1-17(2)35-22-15-33(16-22)25(34)11-18-6-8-27-12-20-10-19(4-5-23(18)20)24-7-9-28-26(31-24)30-21-13-29-32(3)14-21/h6-8,10,12,14,16,19-20,24H,5,9,11,13,15,17-18H2,1-4H3,(H,29,31,32);4-5,7,9-10,13-14,17-18,22,27H,6,8,11-12,15-16H2,1-3H3,(H,28,30,31)
InChIKeyHINIXQFRXRYJKB-UHFFFAOYSA-N
MW979.25 g/mol
LogP7.18
Rot. Bonds15

About 2-[2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone

2-[2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone (PubChem CID 158489553) has the molecular formula C54H70N14O4 and a molecular weight of 979.25 g/mol. Its IUPAC name is 2-[2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone
PubChem CID158489553
Molecular FormulaC54H70N14O4
Molecular Weight979.25 g/mol
Exact Mass978.57
IUPAC Name2-[2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone
SMILESCC(C)OC1CN(C(=O)CC2CCNCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1.CCN1CCC(CC(=O)N2CC(OC(C)C)C2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
InChIInChI=1S/C28H37N7O2.C26H33N7O2/c1-5-34-11-9-20(13-27(36)35-17-24(18-35)37-19(2)3)25-7-6-21(12-22(25)15-34)26-8-10-29-28(32-26)31-23-14-30-33(4)16-23;1-17(2)35-22-15-33(16-22)25(34)11-18-6-8-27-12-20-10-19(4-5-23(18)20)24-7-9-28-26(31-24)30-21-13-29-32(3)14-21/h6-8,10,12,14,16,19-20,24H,5,9,11,13,15,17-18H2,1-4H3,(H,29,31,32);4-5,7,9-10,13-14,17-18,22,27H,6,8,11-12,15-16H2,1-3H3,(H,28,30,31)
InChIKeyHINIXQFRXRYJKB-UHFFFAOYSA-N
XLogP7.18
TPSA185.61 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.25
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 2-[2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone with MolForge

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Related Compounds

2,4-dimethyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166632327
1-isopropyl-N-(8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2-(oxetan-3-yl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1H-1,2,3-triazole-4-carboxamide
CID 135355772
1-cyclobutyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
CID 135355815
N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139703
N-[[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118155858
N-[[4-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118155859
tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 118155986
N-[[4-[2-[[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 122639020
N-[[4-[2-[[1-[(3R,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 122639021
Tert-butyl 3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 122639058
N-[2-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 122639073
N-[[4-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 122639161

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone?
The IUPAC name of 2-[2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone (CID 158489553) is 2-[2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-[2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone is CC(C)OC1CN(C(=O)CC2CCNCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1.CCN1CCC(CC(=O)N2CC(OC(C)C)C2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1.
What is the InChIKey of 2-[2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone?
The InChIKey is HINIXQFRXRYJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O2.C26H33N7O2/c1-5-34-11-9-20(13-27(36)35-17-24(18-35)37-19(2)3)25-7-6-21(12-22(25)15-34)26-8-10-29-28(32-26)31-23-14-30-33(4)16-23;1-17(2)35-22-15-33(16-22)25(34)11-18-6-8-27-12-20-10-19(4-5-23(18)20)24-7-9-28-26(31-24)30-21-13-29-32(3)14-21/h6-8,10,12,14,16,19-20,24H,5,9,11,13,15,17-18H2,1-4H3,(H,29,31,32);4-5,7,9-10,13-14,17-18,22,27H,6,8,11-12,15-16H2,1-3H3,(H,28,30,31).
What are the key properties of 2-[2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone?
2-[2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone has a molecular weight of 979.25 g/mol, XLogP of 7.18, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone is sourced from PubChem (CID 158489553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).