N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]-4-(prop-2-enoylamino)benzamide

C34H35FN6O3 — CID 137466013

IUPACN-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]-4-(prop-2-enoylamino)benzamide
SMILESC=CCCOc1cccc(-c2ccnc(Nc3cc(CN(C)CC)cc(NC(=O)c4ccc(NC(=O)C=C)cc4)c3F)n2)c1
InChIInChI=1S/C34H35FN6O3/c1-5-8-18-44-27-11-9-10-25(21-27)28-16-17-36-34(39-28)40-30-20-23(22-41(4)7-3)19-29(32(30)35)38-33(43)24-12-14-26(15-13-24)37-31(42)6-2/h5-6,9-17,19-21H,1-2,7-8,18,22H2,3-4H3,(H,37,42)(H,38,43)(H,36,39,40)
InChIKeyZIXREEFEBGWXNU-UHFFFAOYSA-N
MW594.69 g/mol
LogP6.81
Rot. Bonds14

About N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]-4-(prop-2-enoylamino)benzamide

N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]-4-(prop-2-enoylamino)benzamide (PubChem CID 137466013) has the molecular formula C34H35FN6O3 and a molecular weight of 594.69 g/mol. Its IUPAC name is N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]-4-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]-4-(prop-2-enoylamino)benzamide
PubChem CID137466013
Molecular FormulaC34H35FN6O3
Molecular Weight594.69 g/mol
Exact Mass594.28
IUPAC NameN-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]-4-(prop-2-enoylamino)benzamide
SMILESC=CCCOc1cccc(-c2ccnc(Nc3cc(CN(C)CC)cc(NC(=O)c4ccc(NC(=O)C=C)cc4)c3F)n2)c1
InChIInChI=1S/C34H35FN6O3/c1-5-8-18-44-27-11-9-10-25(21-27)28-16-17-36-34(39-28)40-30-20-23(22-41(4)7-3)19-29(32(30)35)38-33(43)24-12-14-26(15-13-24)37-31(42)6-2/h5-6,9-17,19-21H,1-2,7-8,18,22H2,3-4H3,(H,37,42)(H,38,43)(H,36,39,40)
InChIKeyZIXREEFEBGWXNU-UHFFFAOYSA-N
XLogP6.81
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[4-(3-but-3-enoxyphenyl)-5-chloropyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-3-(prop-2-enoylamino)benzamide
CID 138650505
N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide
CID 155135935
4-methyl-3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 71664306
N-(2-aminophenyl)-4-[[[4-[3-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide
CID 44570975
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 25123232
4-(3-but-3-enoxyphenyl)-2-chloropyrimidine
CID 53363591
N-[4-[2-(dimethylamino)ethyl]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 155689093
4-fluoro-N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190729
N-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162663326
4-(butoxymethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 174720789
N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11295089
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]-4-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]-4-(prop-2-enoylamino)benzamide (CID 137466013) is N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]-4-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]-4-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]-4-(prop-2-enoylamino)benzamide is C=CCCOc1cccc(-c2ccnc(Nc3cc(CN(C)CC)cc(NC(=O)c4ccc(NC(=O)C=C)cc4)c3F)n2)c1.
What is the InChIKey of N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]-4-(prop-2-enoylamino)benzamide?
The InChIKey is ZIXREEFEBGWXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN6O3/c1-5-8-18-44-27-11-9-10-25(21-27)28-16-17-36-34(39-28)40-30-20-23(22-41(4)7-3)19-29(32(30)35)38-33(43)24-12-14-26(15-13-24)37-31(42)6-2/h5-6,9-17,19-21H,1-2,7-8,18,22H2,3-4H3,(H,37,42)(H,38,43)(H,36,39,40).
What are the key properties of N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]-4-(prop-2-enoylamino)benzamide?
N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]-4-(prop-2-enoylamino)benzamide has a molecular weight of 594.69 g/mol, XLogP of 6.81, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 137466013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).