(2E)-2-(aminomethylidene)-N-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-methoxy-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)but-1-enyl]iminopent-4-enamide

C29H40N8O3 — CID 170635694

IUPAC(2E)-2-(aminomethylidene)-N-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-methoxy-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)but-1-enyl]iminopent-4-enamide
SMILESC=C(OC)C(=N\C=C(\c1cnn(C)c1)C(C)C)/C(=C\N)C(=O)Nc1cc(NC(=O)CN2CC(C)(C)C2)cnc1C
InChIInChI=1S/C29H40N8O3/c1-18(2)24(21-11-33-36(7)14-21)13-32-27(20(4)40-8)23(10-30)28(39)35-25-9-22(12-31-19(25)3)34-26(38)15-37-16-29(5,6)17-37/h9-14,18H,4,15-17,30H2,1-3,5-8H3,(H,34,38)(H,35,39)/b23-10+,24-13+,32-27+
InChIKeyQWANRJCZSGBUFV-GVLZURSKSA-N
MW548.69 g/mol
LogP3.48
Rot. Bonds11

About (2E)-2-(aminomethylidene)-N-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-methoxy-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)but-1-enyl]iminopent-4-enamide

(2E)-2-(aminomethylidene)-N-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-methoxy-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)but-1-enyl]iminopent-4-enamide (PubChem CID 170635694) has the molecular formula C29H40N8O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is (2E)-2-(aminomethylidene)-N-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-methoxy-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)but-1-enyl]iminopent-4-enamide.

Molecular Properties

Compound Name(2E)-2-(aminomethylidene)-N-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-methoxy-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)but-1-enyl]iminopent-4-enamide
PubChem CID170635694
Molecular FormulaC29H40N8O3
Molecular Weight548.69 g/mol
Exact Mass548.32
IUPAC Name(2E)-2-(aminomethylidene)-N-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-methoxy-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)but-1-enyl]iminopent-4-enamide
SMILESC=C(OC)C(=N\C=C(\c1cnn(C)c1)C(C)C)/C(=C\N)C(=O)Nc1cc(NC(=O)CN2CC(C)(C)C2)cnc1C
InChIInChI=1S/C29H40N8O3/c1-18(2)24(21-11-33-36(7)14-21)13-32-27(20(4)40-8)23(10-30)28(39)35-25-9-22(12-31-19(25)3)34-26(38)15-37-16-29(5,6)17-37/h9-14,18H,4,15-17,30H2,1-3,5-8H3,(H,34,38)(H,35,39)/b23-10+,24-13+,32-27+
InChIKeyQWANRJCZSGBUFV-GVLZURSKSA-N
XLogP3.48
TPSA139.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-(aminomethylidene)-N-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-methoxy-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)but-1-enyl]iminopent-4-enamide with MolForge

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Related Compounds

(2E)-2-(aminomethylidene)-N-[5-[[2-(1-ethyl-5-methylpyrrolidin-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)but-1-enyl]iminopent-4-enamide
CID 170635652
(2E)-2-(aminomethylidene)-N-[2-fluoro-5-[[2-(1-methylpyrrolidin-2-yl)acetyl]amino]-3-pyridinyl]-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)pent-1-enyl]iminopent-4-enamide
CID 170635419
2-(3,3-dimethylazetidin-1-yl)-N-(5,6-dimethyl-3-pyridinyl)acetamide
CID 170635035
3-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 175936138
N-(5-formamido-6-methyl-3-pyridinyl)-2-pyrrolidin-1-ylacetamide
CID 167139836
6-methyl-5-[[6-methyl-5-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)but-1-enyl]pyridine-3-carbonyl]amino]pyridine-3-carboxylic acid
CID 170635142
tert-butyl N-[5-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enoylamino]-6-methyl-3-pyridinyl]carbamate
CID 174312846
(Z)-3-amino-N-[5-[[2-(5-azaspiro[2.4]heptan-5-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[5-(2-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 171408648
2-(2,2-dimethylmorpholin-4-yl)-N-(5-formamido-6-methyl-3-pyridinyl)acetamide
CID 167139818
N-[5-[[2-(6-azaspiro[3.4]octan-6-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 170634661
N-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-6-(4-methoxypyrimidin-5-yl)triazolo[1,5-a]pyridine-3-carboxamide
CID 170633644
N-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(2-ethylpyrazol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide;molecular hydrogen
CID 164547084

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(aminomethylidene)-N-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-methoxy-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)but-1-enyl]iminopent-4-enamide?
The IUPAC name of (2E)-2-(aminomethylidene)-N-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-methoxy-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)but-1-enyl]iminopent-4-enamide (CID 170635694) is (2E)-2-(aminomethylidene)-N-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-methoxy-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)but-1-enyl]iminopent-4-enamide.
What is the SMILES notation for (2E)-2-(aminomethylidene)-N-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-methoxy-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)but-1-enyl]iminopent-4-enamide?
The canonical SMILES for (2E)-2-(aminomethylidene)-N-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-methoxy-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)but-1-enyl]iminopent-4-enamide is C=C(OC)C(=N\C=C(\c1cnn(C)c1)C(C)C)/C(=C\N)C(=O)Nc1cc(NC(=O)CN2CC(C)(C)C2)cnc1C.
What is the InChIKey of (2E)-2-(aminomethylidene)-N-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-methoxy-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)but-1-enyl]iminopent-4-enamide?
The InChIKey is QWANRJCZSGBUFV-GVLZURSKSA-N. The full InChI is InChI=1S/C29H40N8O3/c1-18(2)24(21-11-33-36(7)14-21)13-32-27(20(4)40-8)23(10-30)28(39)35-25-9-22(12-31-19(25)3)34-26(38)15-37-16-29(5,6)17-37/h9-14,18H,4,15-17,30H2,1-3,5-8H3,(H,34,38)(H,35,39)/b23-10+,24-13+,32-27+.
What are the key properties of (2E)-2-(aminomethylidene)-N-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-methoxy-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)but-1-enyl]iminopent-4-enamide?
(2E)-2-(aminomethylidene)-N-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-methoxy-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)but-1-enyl]iminopent-4-enamide has a molecular weight of 548.69 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(aminomethylidene)-N-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-methoxy-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)but-1-enyl]iminopent-4-enamide is sourced from PubChem (CID 170635694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).