(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

C30H42N8O2 — CID 170635652

IUPAC(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
SMILESC=CC(=N\C=C(\c1cnn(C)c1)C(C)C)/C(=C\N)C(=O)Nc1cc(NC(=O)CC2CCC(C)N2CC)cnc1C
InChIInChI=1S/C30H42N8O2/c1-8-27(33-17-26(19(3)4)22-15-34-37(7)18-22)25(14-31)30(40)36-28-12-23(16-32-21(28)6)35-29(39)13-24-11-10-20(5)38(24)9-2/h8,12,14-20,24H,1,9-11,13,31H2,2-7H3,(H,35,39)(H,36,40)/b25-14+,26-17+,33-27+
InChIKeyMZPQCCVKULUWPE-YCJYNJBVSA-N
MW546.72 g/mol
LogP4.43
Rot. Bonds11

About (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

(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 (PubChem CID 170635652) has the molecular formula C30H42N8O2 and a molecular weight of 546.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170635652
Molecular FormulaC30H42N8O2
Molecular Weight546.72 g/mol
Exact Mass546.34
IUPAC Name(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
SMILESC=CC(=N\C=C(\c1cnn(C)c1)C(C)C)/C(=C\N)C(=O)Nc1cc(NC(=O)CC2CCC(C)N2CC)cnc1C
InChIInChI=1S/C30H42N8O2/c1-8-27(33-17-26(19(3)4)22-15-34-37(7)18-22)25(14-31)30(40)36-28-12-23(16-32-21(28)6)35-29(39)13-24-11-10-20(5)38(24)9-2/h8,12,14-20,24H,1,9-11,13,31H2,2-7H3,(H,35,39)(H,36,40)/b25-14+,26-17+,33-27+
InChIKeyMZPQCCVKULUWPE-YCJYNJBVSA-N
XLogP4.43
TPSA130.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.72
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
(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
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
N-[5-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]-2-methyl-3-pyridinyl]-7-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 170634363
(2E)-2-hydrazinylidene-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-2-[5-[4-(2-oxoethyl)phenyl]-2-pyridinyl]acetamide
CID 170633679
N-[5-[[(2E)-2-[5-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-2-pyridinyl]-2-hydrazinylideneacetyl]amino]-6-methyl-3-pyridinyl]propanamide
CID 170633975
N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 170634973
2-[5-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]spiro[2.6]nona-1,4,6-trien-9-yl]-N-[2-methyl-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-3-pyridinyl]prop-2-enamide;ethane;molecular hydrogen
CID 170633826
6-[[5-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]-5-ethenyl-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]pyridine-3-carboxamide
CID 170634784
N-[5-[[2-(4-fluoropiperidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 170634759
N-(5-formamido-6-methyl-3-pyridinyl)-2-pyrrolidin-1-ylacetamide
CID 167139836
5-[[(Z,2E)-2-(aminomethylidene)-3-[(E)-2-(2-methyl-1,5-dihydropyrazol-4-yl)prop-1-enyl]iminohept-4-enoyl]amino]-6-methyl-N-[2-[methyl-[(4-methylcyclohexyl)methyl]amino]ethyl]pyridine-3-carboxamide
CID 170635293

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=N\C=C(\c1cnn(C)c1)C(C)C)/C(=C\N)C(=O)Nc1cc(NC(=O)CC2CCC(C)N2CC)cnc1C.
What is the InChIKey of (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?
The InChIKey is MZPQCCVKULUWPE-YCJYNJBVSA-N. The full InChI is InChI=1S/C30H42N8O2/c1-8-27(33-17-26(19(3)4)22-15-34-37(7)18-22)25(14-31)30(40)36-28-12-23(16-32-21(28)6)35-29(39)13-24-11-10-20(5)38(24)9-2/h8,12,14-20,24H,1,9-11,13,31H2,2-7H3,(H,35,39)(H,36,40)/b25-14+,26-17+,33-27+.
What are the key properties of (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?
(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 has a molecular weight of 546.72 g/mol, XLogP of 4.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170635652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).