3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;N-[(3,4-difluorophenyl)methyl]-2-[[2-[4-formamido-3-(methylamino)phenoxy]-1-phenylethyl]amino]pyridine-3-carboxamide

C56H47F4N13O4S — CID 145300826

About 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;N-[(3,4-difluorophenyl)methyl]-2-[[2-[4-formamido-3-(methylamino)phenoxy]-1-phenylethyl]amino]pyridine-3-carboxamide

3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;N-[(3,4-difluorophenyl)methyl]-2-[[2-[4-formamido-3-(methylamino)phenoxy]-1-phenylethyl]amino]pyridine-3-carboxamide (PubChem CID 145300826) has the molecular formula C56H47F4N13O4S and a molecular weight of 1074.14 g/mol. Its IUPAC name is 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;N-[(3,4-difluorophenyl)methyl]-2-[[2-[4-formamido-3-(methylamino)phenoxy]-1-phenylethyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;N-[(3,4-difluorophenyl)methyl]-2-[[2-[4-formamido-3-(methylamino)phenoxy]-1-phenylethyl]amino]pyridine-3-carboxamide
• PubChem CID: 145300826
• Molecular Formula: C56H47F4N13O4S
• Molecular Weight: 1074.14 g/mol
• Exact Mass: 1073.35
• IUPAC Name: 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;N-[(3,4-difluorophenyl)methyl]-2-[[2-[4-formamido-3-(methylamino)phenoxy]-1-phenylethyl]amino]pyridine-3-carboxamide
• SMILES: CC(NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)c(F)c1.CNc1cc(OCC(Nc2ncccc2C(=O)NCc2ccc(F)c(F)c2)c2ccccc2)ccc1NC=O
• InChI: InChI=1S/C29H27F2N5O3.C27H20F2N8OS/c1-32-26-15-21(10-12-25(26)35-18-37)39-17-27(20-6-3-2-4-7-20)36-28-22(8-5-13-33-28)29(38)34-16-19-9-11-23(30)24(31)14-19;1-14(15-2-5-20(28)21(29)9-15)36-27(38)24-26(32-11-17(10-30)37-24)33-12-18-4-7-23(39-18)16-3-6-22-19(8-16)25(31)35-13-34-22/h2-15,18,27,32H,16-17H2,1H3,(H,33,36)(H,34,38)(H,35,37);2-9,11,13-14H,12H2,1H3,(H,32,33)(H,36,38)(H2,31,34,35)
• InChIKey: HTRBREFKANESPW-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 246.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1074.14
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;N-[(3,4-difluorophenyl)methyl]-2-[[2-[4-formamido-3-(methylamino)phenoxy]-1-phenylethyl]amino]pyridine-3-carboxamide?

The IUPAC name of 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;N-[(3,4-difluorophenyl)methyl]-2-[[2-[4-formamido-3-(methylamino)phenoxy]-1-phenylethyl]amino]pyridine-3-carboxamide (CID 145300826) is 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;N-[(3,4-difluorophenyl)methyl]-2-[[2-[4-formamido-3-(methylamino)phenoxy]-1-phenylethyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;N-[(3,4-difluorophenyl)methyl]-2-[[2-[4-formamido-3-(methylamino)phenoxy]-1-phenylethyl]amino]pyridine-3-carboxamide?

The canonical SMILES for 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;N-[(3,4-difluorophenyl)methyl]-2-[[2-[4-formamido-3-(methylamino)phenoxy]-1-phenylethyl]amino]pyridine-3-carboxamide is CC(NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)c(F)c1.CNc1cc(OCC(Nc2ncccc2C(=O)NCc2ccc(F)c(F)c2)c2ccccc2)ccc1NC=O.

What is the InChIKey of 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;N-[(3,4-difluorophenyl)methyl]-2-[[2-[4-formamido-3-(methylamino)phenoxy]-1-phenylethyl]amino]pyridine-3-carboxamide?

The InChIKey is HTRBREFKANESPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O3.C27H20F2N8OS/c1-32-26-15-21(10-12-25(26)35-18-37)39-17-27(20-6-3-2-4-7-20)36-28-22(8-5-13-33-28)29(38)34-16-19-9-11-23(30)24(31)14-19;1-14(15-2-5-20(28)21(29)9-15)36-27(38)24-26(32-11-17(10-30)37-24)33-12-18-4-7-23(39-18)16-3-6-22-19(8-16)25(31)35-13-34-22/h2-15,18,27,32H,16-17H2,1H3,(H,33,36)(H,34,38)(H,35,37);2-9,11,13-14H,12H2,1H3,(H,32,33)(H,36,38)(H2,31,34,35).

What are the key properties of 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;N-[(3,4-difluorophenyl)methyl]-2-[[2-[4-formamido-3-(methylamino)phenoxy]-1-phenylethyl]amino]pyridine-3-carboxamide?

3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;N-[(3,4-difluorophenyl)methyl]-2-[[2-[4-formamido-3-(methylamino)phenoxy]-1-phenylethyl]amino]pyridine-3-carboxamide has a molecular weight of 1074.14 g/mol, XLogP of 10.12, 19 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;N-[(3,4-difluorophenyl)methyl]-2-[[2-[4-formamido-3-(methylamino)phenoxy]-1-phenylethyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 145300826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).