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

C34H35ClN6O3 — CID 138650505

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

N-[3-[[4-(3-but-3-enoxyphenyl)-5-chloropyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-3-(prop-2-enoylamino)benzamide (PubChem CID 138650505) has the molecular formula C34H35ClN6O3 and a molecular weight of 611.15 g/mol. Its IUPAC name is N-[3-[[4-(3-but-3-enoxyphenyl)-5-chloropyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-3-(prop-2-enoylamino)benzamide.

Molecular Properties

• Compound Name: N-[3-[[4-(3-but-3-enoxyphenyl)-5-chloropyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-3-(prop-2-enoylamino)benzamide
• PubChem CID: 138650505
• Molecular Formula: C34H35ClN6O3
• Molecular Weight: 611.15 g/mol
• Exact Mass: 610.25
• IUPAC Name: N-[3-[[4-(3-but-3-enoxyphenyl)-5-chloropyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-3-(prop-2-enoylamino)benzamide
• SMILES: C=CCCOc1cccc(-c2nc(Nc3cc(CN(C)CC)cc(NC(=O)c4cccc(NC(=O)C=C)c4)c3)ncc2Cl)c1
• InChI: InChI=1S/C34H35ClN6O3/c1-5-8-15-44-29-14-10-11-24(19-29)32-30(35)21-36-34(40-32)39-28-17-23(22-41(4)7-3)16-27(20-28)38-33(43)25-12-9-13-26(18-25)37-31(42)6-2/h5-6,9-14,16-21H,1-2,7-8,15,22H2,3-4H3,(H,37,42)(H,38,43)(H,36,39,40)
• InChIKey: ZFFHVMHCLISPOT-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.15
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3-but-3-enoxyphenyl)-5-chloropyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-3-(prop-2-enoylamino)benzamide?

The IUPAC name of 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) is N-[3-[[4-(3-but-3-enoxyphenyl)-5-chloropyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-3-(prop-2-enoylamino)benzamide.

What is the SMILES notation for N-[3-[[4-(3-but-3-enoxyphenyl)-5-chloropyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-3-(prop-2-enoylamino)benzamide?

The canonical SMILES for N-[3-[[4-(3-but-3-enoxyphenyl)-5-chloropyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-3-(prop-2-enoylamino)benzamide is C=CCCOc1cccc(-c2nc(Nc3cc(CN(C)CC)cc(NC(=O)c4cccc(NC(=O)C=C)c4)c3)ncc2Cl)c1.

What is the InChIKey of N-[3-[[4-(3-but-3-enoxyphenyl)-5-chloropyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-3-(prop-2-enoylamino)benzamide?

The InChIKey is ZFFHVMHCLISPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN6O3/c1-5-8-15-44-29-14-10-11-24(19-29)32-30(35)21-36-34(40-32)39-28-17-23(22-41(4)7-3)16-27(20-28)38-33(43)25-12-9-13-26(18-25)37-31(42)6-2/h5-6,9-14,16-21H,1-2,7-8,15,22H2,3-4H3,(H,37,42)(H,38,43)(H,36,39,40).

What are the key properties of N-[3-[[4-(3-but-3-enoxyphenyl)-5-chloropyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-3-(prop-2-enoylamino)benzamide?

N-[3-[[4-(3-but-3-enoxyphenyl)-5-chloropyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-3-(prop-2-enoylamino)benzamide has a molecular weight of 611.15 g/mol, XLogP of 7.32, 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)-5-chloropyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-3-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 138650505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).