3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide

C27H20F2N8OS — CID 52932365

IUPAC3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C27H20F2N8OS/c1-14(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/h2-9,11,13-14H,12H2,1H3,(H,32,33)(H,36,38)(H2,31,34,35)/t14-/m0/s1
InChIKeyYUFFIVURSBLLMJ-AWEZNQCLSA-N
MW542.58 g/mol
LogP4.98
Rot. Bonds7

About 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide

3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (PubChem CID 52932365) has the molecular formula C27H20F2N8OS and a molecular weight of 542.58 g/mol. Its IUPAC name is 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
PubChem CID52932365
Molecular FormulaC27H20F2N8OS
Molecular Weight542.58 g/mol
Exact Mass542.14
IUPAC Name3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C27H20F2N8OS/c1-14(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/h2-9,11,13-14H,12H2,1H3,(H,32,33)(H,36,38)(H2,31,34,35)/t14-/m0/s1
InChIKeyYUFFIVURSBLLMJ-AWEZNQCLSA-N
XLogP4.98
TPSA142.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (CID 52932365) is 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is C[C@H](NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
The InChIKey is YUFFIVURSBLLMJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H20F2N8OS/c1-14(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/h2-9,11,13-14H,12H2,1H3,(H,32,33)(H,36,38)(H2,31,34,35)/t14-/m0/s1.
What are the key properties of 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide has a molecular weight of 542.58 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 52932365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).