N-[2-[2-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide

C27H37N7O2 — CID 134420992

IUPACN-[2-[2-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCC/N=C/C(=C\N)Nc1nccc(-c2ccc3c(c2)CCCCC3NC(=O)N2CC(OC(C)C)C2)n1
InChIInChI=1S/C27H37N7O2/c1-4-29-15-21(14-28)31-26-30-12-11-24(32-26)20-9-10-23-19(13-20)7-5-6-8-25(23)33-27(35)34-16-22(17-34)36-18(2)3/h9-15,18,22,25H,4-8,16-17,28H2,1-3H3,(H,33,35)(H,30,31,32)/b21-14+,29-15+
InChIKeyZYQWFVOMNUKAEI-VKGGSODGSA-N
MW491.64 g/mol
LogP4.03
Rot. Bonds8

About N-[2-[2-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide

N-[2-[2-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 134420992) has the molecular formula C27H37N7O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[2-[2-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
PubChem CID134420992
Molecular FormulaC27H37N7O2
Molecular Weight491.64 g/mol
Exact Mass491.30
IUPAC NameN-[2-[2-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCC/N=C/C(=C\N)Nc1nccc(-c2ccc3c(c2)CCCCC3NC(=O)N2CC(OC(C)C)C2)n1
InChIInChI=1S/C27H37N7O2/c1-4-29-15-21(14-28)31-26-30-12-11-24(32-26)20-9-10-23-19(13-20)7-5-6-8-25(23)33-27(35)34-16-22(17-34)36-18(2)3/h9-15,18,22,25H,4-8,16-17,28H2,1-3H3,(H,33,35)(H,30,31,32)/b21-14+,29-15+
InChIKeyZYQWFVOMNUKAEI-VKGGSODGSA-N
XLogP4.03
TPSA117.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[2-[2-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide with MolForge

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Related Compounds

Biib-068
CID 118139356
N-[(5R)-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 118139372
N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 122639041
N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166629483
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
N-[6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166633698
N-[[3-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166635969
N-[1-[4-[2-(2-morpholin-4-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66635013
N-(1-(4-((2-ethoxypyrimidin-4-yl)ethynyl)phenyl)propan-2-yl)acetamide
CID 66611197
N-(1-(4-((2-((2-Methoxyethyl)(methyl)amino)pyrimidin-4-yl)ethynyl)phenyl)propan-2-yl)acetamide
CID 66614562
N-[1-[4-[2-[2-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66634848
N-[1-[4-[2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66634849

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
The IUPAC name of N-[2-[2-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 134420992) is N-[2-[2-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide.
What is the SMILES notation for N-[2-[2-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
The canonical SMILES for N-[2-[2-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide is CC/N=C/C(=C\N)Nc1nccc(-c2ccc3c(c2)CCCCC3NC(=O)N2CC(OC(C)C)C2)n1.
What is the InChIKey of N-[2-[2-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
The InChIKey is ZYQWFVOMNUKAEI-VKGGSODGSA-N. The full InChI is InChI=1S/C27H37N7O2/c1-4-29-15-21(14-28)31-26-30-12-11-24(32-26)20-9-10-23-19(13-20)7-5-6-8-25(23)33-27(35)34-16-22(17-34)36-18(2)3/h9-15,18,22,25H,4-8,16-17,28H2,1-3H3,(H,33,35)(H,30,31,32)/b21-14+,29-15+.
What are the key properties of N-[2-[2-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
N-[2-[2-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 134420992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).