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

C27H22F2N6OS — CID 52932297

IUPAC2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cccnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C27H22F2N6OS/c1-15(16-4-7-21(28)22(29)12-16)35-27(36)19-3-2-10-31-26(19)32-13-18-6-9-24(37-18)17-5-8-23-20(11-17)25(30)34-14-33-23/h2-12,14-15H,13H2,1H3,(H,31,32)(H,35,36)(H2,30,33,34)/t15-/m0/s1
InChIKeyGYRZNLJODASXBJ-HNNXBMFYSA-N
MW516.58 g/mol
LogP5.72
Rot. Bonds7

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

2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 52932297) has the molecular formula C27H22F2N6OS and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide
PubChem CID52932297
Molecular FormulaC27H22F2N6OS
Molecular Weight516.58 g/mol
Exact Mass516.15
IUPAC Name2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cccnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C27H22F2N6OS/c1-15(16-4-7-21(28)22(29)12-16)35-27(36)19-3-2-10-31-26(19)32-13-18-6-9-24(37-18)17-5-8-23-20(11-17)25(30)34-14-33-23/h2-12,14-15H,13H2,1H3,(H,31,32)(H,35,36)(H2,30,33,34)/t15-/m0/s1
InChIKeyGYRZNLJODASXBJ-HNNXBMFYSA-N
XLogP5.72
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide (CID 52932297) is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide is C[C@H](NC(=O)c1cccnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is GYRZNLJODASXBJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H22F2N6OS/c1-15(16-4-7-21(28)22(29)12-16)35-27(36)19-3-2-10-31-26(19)32-13-18-6-9-24(37-18)17-5-8-23-20(11-17)25(30)34-14-33-23/h2-12,14-15H,13H2,1H3,(H,31,32)(H,35,36)(H2,30,33,34)/t15-/m0/s1.
What are the key properties of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide?
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 52932297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).