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

C28H22F2N6O3S — CID 122695223

IUPAC6-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)O)cnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H22F2N6O3S/c1-14(15-2-5-21(29)22(30)10-15)36-27(37)20-9-17(28(38)39)11-32-26(20)33-12-18-4-7-24(40-18)16-3-6-23-19(8-16)25(31)35-13-34-23/h2-11,13-14H,12H2,1H3,(H,32,33)(H,36,37)(H,38,39)(H2,31,34,35)/t14-/m0/s1
InChIKeyGLJAGTBLPZOAQG-AWEZNQCLSA-N
MW560.59 g/mol
LogP5.41
Rot. Bonds8

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

6-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 122695223) has the molecular formula C28H22F2N6O3S and a molecular weight of 560.59 g/mol. Its IUPAC name is 6-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID122695223
Molecular FormulaC28H22F2N6O3S
Molecular Weight560.59 g/mol
Exact Mass560.14
IUPAC Name6-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)O)cnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H22F2N6O3S/c1-14(15-2-5-21(29)22(30)10-15)36-27(37)20-9-17(28(38)39)11-32-26(20)33-12-18-4-7-24(40-18)16-3-6-23-19(8-16)25(31)35-13-34-23/h2-11,13-14H,12H2,1H3,(H,32,33)(H,36,37)(H,38,39)(H2,31,34,35)/t14-/m0/s1
InChIKeyGLJAGTBLPZOAQG-AWEZNQCLSA-N
XLogP5.41
TPSA143.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.59
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid (CID 122695223) is 6-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid is C[C@H](NC(=O)c1cc(C(=O)O)cnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)c(F)c1.
What is the InChIKey of 6-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is GLJAGTBLPZOAQG-AWEZNQCLSA-N. The full InChI is InChI=1S/C28H22F2N6O3S/c1-14(15-2-5-21(29)22(30)10-15)36-27(37)20-9-17(28(38)39)11-32-26(20)33-12-18-4-7-24(40-18)16-3-6-23-19(8-16)25(31)35-13-34-23/h2-11,13-14H,12H2,1H3,(H,32,33)(H,36,37)(H,38,39)(H2,31,34,35)/t14-/m0/s1.
What are the key properties of 6-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid?
6-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 560.59 g/mol, XLogP of 5.41, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 122695223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).