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

C26H21F2N7OS — CID 52932434

IUPAC3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nccnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C26H21F2N7OS/c1-14(15-2-5-19(27)20(28)11-15)35-26(36)23-25(31-9-8-30-23)32-12-17-4-7-22(37-17)16-3-6-21-18(10-16)24(29)34-13-33-21/h2-11,13-14H,12H2,1H3,(H,31,32)(H,35,36)(H2,29,33,34)/t14-/m0/s1
InChIKeyCOUAOHYRSDFGIK-AWEZNQCLSA-N
MW517.57 g/mol
LogP5.11
Rot. Bonds7

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

3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (PubChem CID 52932434) has the molecular formula C26H21F2N7OS and a molecular weight of 517.57 g/mol. Its IUPAC name is 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
PubChem CID52932434
Molecular FormulaC26H21F2N7OS
Molecular Weight517.57 g/mol
Exact Mass517.15
IUPAC Name3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nccnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C26H21F2N7OS/c1-14(15-2-5-19(27)20(28)11-15)35-26(36)23-25(31-9-8-30-23)32-12-17-4-7-22(37-17)16-3-6-21-18(10-16)24(29)34-13-33-21/h2-11,13-14H,12H2,1H3,(H,31,32)(H,35,36)(H2,29,33,34)/t14-/m0/s1
InChIKeyCOUAOHYRSDFGIK-AWEZNQCLSA-N
XLogP5.11
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (CID 52932434) is 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-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]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is C[C@H](NC(=O)c1nccnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
The InChIKey is COUAOHYRSDFGIK-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H21F2N7OS/c1-14(15-2-5-19(27)20(28)11-15)35-26(36)23-25(31-9-8-30-23)32-12-17-4-7-22(37-17)16-3-6-21-18(10-16)24(29)34-13-33-21/h2-11,13-14H,12H2,1H3,(H,31,32)(H,35,36)(H2,29,33,34)/t14-/m0/s1.
What are the key properties of 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide has a molecular weight of 517.57 g/mol, XLogP of 5.11, 7 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-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 52932434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).