2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide

C28H25FN6O3S2 — CID 67086327

IUPAC2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(S(C)(=O)=O)cnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)cc1
InChIInChI=1S/C28H25FN6O3S2/c1-16(17-3-6-19(29)7-4-17)35-28(36)23-12-21(40(2,37)38)14-32-27(23)31-13-20-8-10-25(39-20)18-5-9-24-22(11-18)26(30)34-15-33-24/h3-12,14-16H,13H2,1-2H3,(H,31,32)(H,35,36)(H2,30,33,34)/t16-/m0/s1
InChIKeyPTQWNMZTINPFFA-INIZCTEOSA-N
MW576.68 g/mol
LogP4.98
Rot. Bonds8

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

2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide (PubChem CID 67086327) has the molecular formula C28H25FN6O3S2 and a molecular weight of 576.68 g/mol. Its IUPAC name is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide
PubChem CID67086327
Molecular FormulaC28H25FN6O3S2
Molecular Weight576.68 g/mol
Exact Mass576.14
IUPAC Name2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(S(C)(=O)=O)cnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)cc1
InChIInChI=1S/C28H25FN6O3S2/c1-16(17-3-6-19(29)7-4-17)35-28(36)23-12-21(40(2,37)38)14-32-27(23)31-13-20-8-10-25(39-20)18-5-9-24-22(11-18)26(30)34-15-33-24/h3-12,14-16H,13H2,1-2H3,(H,31,32)(H,35,36)(H2,30,33,34)/t16-/m0/s1
InChIKeyPTQWNMZTINPFFA-INIZCTEOSA-N
XLogP4.98
TPSA139.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide?
The IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide (CID 67086327) is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide.
What is the SMILES notation for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide?
The canonical SMILES for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide is C[C@H](NC(=O)c1cc(S(C)(=O)=O)cnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)cc1.
What is the InChIKey of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide?
The InChIKey is PTQWNMZTINPFFA-INIZCTEOSA-N. The full InChI is InChI=1S/C28H25FN6O3S2/c1-16(17-3-6-19(29)7-4-17)35-28(36)23-12-21(40(2,37)38)14-32-27(23)31-13-20-8-10-25(39-20)18-5-9-24-22(11-18)26(30)34-15-33-24/h3-12,14-16H,13H2,1-2H3,(H,31,32)(H,35,36)(H2,30,33,34)/t16-/m0/s1.
What are the key properties of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide?
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide has a molecular weight of 576.68 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide is sourced from PubChem (CID 67086327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).