2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone

C81H102N18O6 — CID 158889772

IUPAC2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone
SMILESCC(C)OC1CN(C(=O)CC2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1.CC(C)OC1CN(C(=O)C[C@@H]2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1.CC(C)OC1CN(C(=O)C[C@H]2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1
InChIInChI=1S/3C27H34N6O2/c3*1-18(2)35-23-16-33(17-23)26(34)13-20-7-5-4-6-19-12-21(8-9-24(19)20)25-10-11-28-27(31-25)30-22-14-29-32(3)15-22/h3*8-12,14-15,18,20,23H,4-7,13,16-17H2,1-3H3,(H,28,30,31)/t2*20-;/m10./s1
InChIKeyJEBSUKXPBFPREP-DCSCKUOQSA-N
MW1423.83 g/mol
LogP13.37
Rot. Bonds21

About 2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone

2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone (PubChem CID 158889772) has the molecular formula C81H102N18O6 and a molecular weight of 1423.83 g/mol. Its IUPAC name is 2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone
PubChem CID158889772
Molecular FormulaC81H102N18O6
Molecular Weight1423.83 g/mol
Exact Mass1422.82
IUPAC Name2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone
SMILESCC(C)OC1CN(C(=O)CC2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1.CC(C)OC1CN(C(=O)C[C@@H]2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1.CC(C)OC1CN(C(=O)C[C@H]2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1
InChIInChI=1S/3C27H34N6O2/c3*1-18(2)35-23-16-33(17-23)26(34)13-20-7-5-4-6-19-12-21(8-9-24(19)20)25-10-11-28-27(31-25)30-22-14-29-32(3)15-22/h3*8-12,14-15,18,20,23H,4-7,13,16-17H2,1-3H3,(H,28,30,31)/t2*20-;/m10./s1
InChIKeyJEBSUKXPBFPREP-DCSCKUOQSA-N
XLogP13.37
TPSA255.51 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.83
LogP ≤ 513.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone with MolForge

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Related Compounds

1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone
CID 148641587
2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(oxan-4-yl)pyrazol-4-amine
CID 161041674
N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166629483
3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;1-pyridin-3-ylethanone
CID 159073018
(3S)-3-hydroxy-4-oxopentanoic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
CID 160987644
tert-butyl 8-bromo-5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 157315007
tert-butyl 8-bromo-5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane
CID 157428493
3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
CID 161016331
2-benzamidoacetic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
CID 159103481
3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;naphthalene-2-sulfonic acid
CID 159255133
3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide
CID 118139409
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139701

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone?
The IUPAC name of 2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone (CID 158889772) is 2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone is CC(C)OC1CN(C(=O)CC2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1.CC(C)OC1CN(C(=O)C[C@@H]2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1.CC(C)OC1CN(C(=O)C[C@H]2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1.
What is the InChIKey of 2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone?
The InChIKey is JEBSUKXPBFPREP-DCSCKUOQSA-N. The full InChI is InChI=1S/3C27H34N6O2/c3*1-18(2)35-23-16-33(17-23)26(34)13-20-7-5-4-6-19-12-21(8-9-24(19)20)25-10-11-28-27(31-25)30-22-14-29-32(3)15-22/h3*8-12,14-15,18,20,23H,4-7,13,16-17H2,1-3H3,(H,28,30,31)/t2*20-;/m10./s1.
What are the key properties of 2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone?
2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone has a molecular weight of 1423.83 g/mol, XLogP of 13.37, 21 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone is sourced from PubChem (CID 158889772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).