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

C28H25F2N7OS — CID 67086312

IUPAC3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-6-propylpyrazine-2-carboxamide
SMILESCCCc1cnc(NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)c(C(=O)NCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C28H25F2N7OS/c1-2-3-18-13-32-27(25(37-18)28(38)34-12-16-4-7-21(29)22(30)10-16)33-14-19-6-9-24(39-19)17-5-8-23-20(11-17)26(31)36-15-35-23/h4-11,13,15H,2-3,12,14H2,1H3,(H,32,33)(H,34,38)(H2,31,35,36)
InChIKeyXGVBHSHNSLJZNE-UHFFFAOYSA-N
MW545.62 g/mol
LogP5.50
Rot. Bonds9

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

3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-6-propylpyrazine-2-carboxamide (PubChem CID 67086312) has the molecular formula C28H25F2N7OS and a molecular weight of 545.62 g/mol. Its IUPAC name is 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-6-propylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-6-propylpyrazine-2-carboxamide
PubChem CID67086312
Molecular FormulaC28H25F2N7OS
Molecular Weight545.62 g/mol
Exact Mass545.18
IUPAC Name3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-6-propylpyrazine-2-carboxamide
SMILESCCCc1cnc(NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)c(C(=O)NCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C28H25F2N7OS/c1-2-3-18-13-32-27(25(37-18)28(38)34-12-16-4-7-21(29)22(30)10-16)33-14-19-6-9-24(39-19)17-5-8-23-20(11-17)26(31)36-15-35-23/h4-11,13,15H,2-3,12,14H2,1H3,(H,32,33)(H,34,38)(H2,31,35,36)
InChIKeyXGVBHSHNSLJZNE-UHFFFAOYSA-N
XLogP5.50
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-bromo-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 67086389
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]amino]-N-[(3,4-difluorophenyl)methyl]-5-(oxetan-3-yl)pyridine-3-carboxamide
CID 121321253
N-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362735
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-fluoro-3-hydroxyphenyl)pyridine-3-carboxamide
CID 122546311
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
3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 77457594
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 75964501
6-(5-ethylthiophen-2-yl)quinazolin-4-amine
CID 138579635
N-[(3,4-difluorophenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]isoquinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide
CID 52932433
N-[(3,4-difluorophenyl)methyl]-2-[[5-[1-methyl-4-(propylamino)-2H-quinazolin-6-yl]thiophen-2-yl]methylamino]pyridine-3-carboxamide
CID 122546332
[(3,4-difluorophenyl)methylamino]-[2-[[5-(1-methylimidazo[4,5-c]quinolin-8-yl)thiophen-2-yl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]methanol
CID 138528466
2-[[5-(4-aminophthalazin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide
CID 138579392

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-6-propylpyrazine-2-carboxamide?
The IUPAC name of 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-6-propylpyrazine-2-carboxamide (CID 67086312) is 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-6-propylpyrazine-2-carboxamide.
What is the SMILES notation for 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-6-propylpyrazine-2-carboxamide?
The canonical SMILES for 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-6-propylpyrazine-2-carboxamide is CCCc1cnc(NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)c(C(=O)NCc2ccc(F)c(F)c2)n1.
What is the InChIKey of 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-6-propylpyrazine-2-carboxamide?
The InChIKey is XGVBHSHNSLJZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N7OS/c1-2-3-18-13-32-27(25(37-18)28(38)34-12-16-4-7-21(29)22(30)10-16)33-14-19-6-9-24(39-19)17-5-8-23-20(11-17)26(31)36-15-35-23/h4-11,13,15H,2-3,12,14H2,1H3,(H,32,33)(H,34,38)(H2,31,35,36).
What are the key properties of 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-6-propylpyrazine-2-carboxamide?
3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-6-propylpyrazine-2-carboxamide has a molecular weight of 545.62 g/mol, XLogP of 5.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-6-propylpyrazine-2-carboxamide is sourced from PubChem (CID 67086312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).