5-acetamido-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

C28H23F2N7O2S — CID 67086322

IUPAC5-acetamido-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESCC(=O)Nc1cnc(NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)c(C(=O)NCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C28H23F2N7O2S/c1-15(38)37-18-10-21(28(39)34-11-16-2-5-22(29)23(30)8-16)27(32-12-18)33-13-19-4-7-25(40-19)17-3-6-24-20(9-17)26(31)36-14-35-24/h2-10,12,14H,11,13H2,1H3,(H,32,33)(H,34,39)(H,37,38)(H2,31,35,36)
InChIKeyOLGROYUCWCBZKM-UHFFFAOYSA-N
MW559.60 g/mol
LogP5.11
Rot. Bonds8

About 5-acetamido-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

5-acetamido-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 67086322) has the molecular formula C28H23F2N7O2S and a molecular weight of 559.60 g/mol. Its IUPAC name is 5-acetamido-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-acetamido-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID67086322
Molecular FormulaC28H23F2N7O2S
Molecular Weight559.60 g/mol
Exact Mass559.16
IUPAC Name5-acetamido-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESCC(=O)Nc1cnc(NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)c(C(=O)NCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C28H23F2N7O2S/c1-15(38)37-18-10-21(28(39)34-11-16-2-5-22(29)23(30)8-16)27(32-12-18)33-13-19-4-7-25(40-19)17-3-6-24-20(9-17)26(31)36-14-35-24/h2-10,12,14H,11,13H2,1H3,(H,32,33)(H,34,39)(H,37,38)(H2,31,35,36)
InChIKeyOLGROYUCWCBZKM-UHFFFAOYSA-N
XLogP5.11
TPSA134.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.60
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 5-acetamido-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (CID 67086322) is 5-acetamido-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-acetamido-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-acetamido-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is CC(=O)Nc1cnc(NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)c(C(=O)NCc2ccc(F)c(F)c2)c1.
What is the InChIKey of 5-acetamido-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is OLGROYUCWCBZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7O2S/c1-15(38)37-18-10-21(28(39)34-11-16-2-5-22(29)23(30)8-16)27(32-12-18)33-13-19-4-7-25(40-19)17-3-6-24-20(9-17)26(31)36-14-35-24/h2-10,12,14H,11,13H2,1H3,(H,32,33)(H,34,39)(H,37,38)(H2,31,35,36).
What are the key properties of 5-acetamido-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
5-acetamido-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 559.60 g/mol, XLogP of 5.11, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 67086322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).