3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-fluoro-4-[(6Z,9E)-5-methoxy-3a,4,5,8-tetrahydrocycloocta[b]pyrrol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide

C34H36FN7O3 — CID 139423029

IUPAC3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-fluoro-4-[(6Z,9E)-5-methoxy-3a,4,5,8-tetrahydrocycloocta[b]pyrrol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide
SMILESCOC1/C=C\C/C=C2\C(C=CN2c2nc(Nc3cccc(NC(=O)c4cccc(NC(=O)/C=C/CN(C)C)c4)c3)ncc2F)C1
InChIInChI=1S/C34H36FN7O3/c1-41(2)17-8-15-31(43)37-25-10-6-9-24(19-25)33(44)38-26-11-7-12-27(21-26)39-34-36-22-29(35)32(40-34)42-18-16-23-20-28(45-3)13-4-5-14-30(23)42/h4,6-16,18-19,21-23,28H,5,17,20H2,1-3H3,(H,37,43)(H,38,44)(H,36,39,40)/b13-4-,15-8+,30-14+
InChIKeyOJAOHOYSFMWIFT-VLRUIAGFSA-N
MW609.71 g/mol
LogP5.87
Rot. Bonds10

About 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-fluoro-4-[(6Z,9E)-5-methoxy-3a,4,5,8-tetrahydrocycloocta[b]pyrrol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide

3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-fluoro-4-[(6Z,9E)-5-methoxy-3a,4,5,8-tetrahydrocycloocta[b]pyrrol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 139423029) has the molecular formula C34H36FN7O3 and a molecular weight of 609.71 g/mol. Its IUPAC name is 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-fluoro-4-[(6Z,9E)-5-methoxy-3a,4,5,8-tetrahydrocycloocta[b]pyrrol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-fluoro-4-[(6Z,9E)-5-methoxy-3a,4,5,8-tetrahydrocycloocta[b]pyrrol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide
PubChem CID139423029
Molecular FormulaC34H36FN7O3
Molecular Weight609.71 g/mol
Exact Mass609.29
IUPAC Name3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-fluoro-4-[(6Z,9E)-5-methoxy-3a,4,5,8-tetrahydrocycloocta[b]pyrrol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide
SMILESCOC1/C=C\C/C=C2\C(C=CN2c2nc(Nc3cccc(NC(=O)c4cccc(NC(=O)/C=C/CN(C)C)c4)c3)ncc2F)C1
InChIInChI=1S/C34H36FN7O3/c1-41(2)17-8-15-31(43)37-25-10-6-9-24(19-25)33(44)38-26-11-7-12-27(21-26)39-34-36-22-29(35)32(40-34)42-18-16-23-20-28(45-3)13-4-5-14-30(23)42/h4,6-16,18-19,21-23,28H,5,17,20H2,1-3H3,(H,37,43)(H,38,44)(H,36,39,40)/b13-4-,15-8+,30-14+
InChIKeyOJAOHOYSFMWIFT-VLRUIAGFSA-N
XLogP5.87
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.71
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-fluoro-4-[(6Z,9E)-5-methoxy-3a,4,5,8-tetrahydrocycloocta[b]pyrrol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide with MolForge

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Related Compounds

3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 139423012
3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 157246719
6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide
CID 134557642
N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide
CID 123296452
4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
CID 75055537
4-[4-(dimethylamino)but-2-enoylamino]-N-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 123212519
N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 74221538
(E)-N-[3-[[5-chloro-2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide
CID 163280804
(E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
CID 127039836
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 25123232
4-chloro-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 139423019
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide
CID 134574448

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-fluoro-4-[(6Z,9E)-5-methoxy-3a,4,5,8-tetrahydrocycloocta[b]pyrrol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide?
The IUPAC name of 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-fluoro-4-[(6Z,9E)-5-methoxy-3a,4,5,8-tetrahydrocycloocta[b]pyrrol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide (CID 139423029) is 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-fluoro-4-[(6Z,9E)-5-methoxy-3a,4,5,8-tetrahydrocycloocta[b]pyrrol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-fluoro-4-[(6Z,9E)-5-methoxy-3a,4,5,8-tetrahydrocycloocta[b]pyrrol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-fluoro-4-[(6Z,9E)-5-methoxy-3a,4,5,8-tetrahydrocycloocta[b]pyrrol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide is COC1/C=C\C/C=C2\C(C=CN2c2nc(Nc3cccc(NC(=O)c4cccc(NC(=O)/C=C/CN(C)C)c4)c3)ncc2F)C1.
What is the InChIKey of 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-fluoro-4-[(6Z,9E)-5-methoxy-3a,4,5,8-tetrahydrocycloocta[b]pyrrol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is OJAOHOYSFMWIFT-VLRUIAGFSA-N. The full InChI is InChI=1S/C34H36FN7O3/c1-41(2)17-8-15-31(43)37-25-10-6-9-24(19-25)33(44)38-26-11-7-12-27(21-26)39-34-36-22-29(35)32(40-34)42-18-16-23-20-28(45-3)13-4-5-14-30(23)42/h4,6-16,18-19,21-23,28H,5,17,20H2,1-3H3,(H,37,43)(H,38,44)(H,36,39,40)/b13-4-,15-8+,30-14+.
What are the key properties of 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-fluoro-4-[(6Z,9E)-5-methoxy-3a,4,5,8-tetrahydrocycloocta[b]pyrrol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide?
3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-fluoro-4-[(6Z,9E)-5-methoxy-3a,4,5,8-tetrahydrocycloocta[b]pyrrol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 609.71 g/mol, XLogP of 5.87, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-fluoro-4-[(6Z,9E)-5-methoxy-3a,4,5,8-tetrahydrocycloocta[b]pyrrol-1-yl]pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 139423029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).