2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenyl-N-propan-2-ylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-3-phenyl-4-(propan-2-ylcarbamoyl)quinolin-2-yl]ethyl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid

C75H77F3N12O8 — CID 157300368

IUPAC2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenyl-N-propan-2-ylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-3-phenyl-4-(propan-2-ylcarbamoyl)quinolin-2-yl]ethyl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid
SMILESCC(C)NC(=O)c1c(-c2ccccc2)c(C(C)NC(=O)OC(C)(C)C)nc2ccc(F)cc12.CC(C)NC(=O)c1c(-c2ccccc2)c(C(C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12.CC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C26H24FN7O.C26H30FN3O3.C23H23FN2O4/c1-14(2)32-26(35)22-18-11-17(27)9-10-20(18)34-23(21(22)16-7-5-4-6-8-16)15(3)33-25-19(12-28)24(29)30-13-31-25;1-15(2)28-24(31)22-19-14-18(27)12-13-20(19)30-23(21(22)17-10-8-7-9-11-17)16(3)29-25(32)33-26(4,5)6;1-13(25-22(29)30-23(2,3)4)20-18(14-8-6-5-7-9-14)19(21(27)28)16-12-15(24)10-11-17(16)26-20/h4-11,13-15H,1-3H3,(H,32,35)(H3,29,30,31,33);7-16H,1-6H3,(H,28,31)(H,29,32);5-13H,1-4H3,(H,25,29)(H,27,28)
InChIKeyBBVICIDKISQVFD-UHFFFAOYSA-N
MW1331.51 g/mol
LogP15.69
Rot. Bonds15

About 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenyl-N-propan-2-ylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-3-phenyl-4-(propan-2-ylcarbamoyl)quinolin-2-yl]ethyl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid

2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenyl-N-propan-2-ylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-3-phenyl-4-(propan-2-ylcarbamoyl)quinolin-2-yl]ethyl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid (PubChem CID 157300368) has the molecular formula C75H77F3N12O8 and a molecular weight of 1331.51 g/mol. Its IUPAC name is 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenyl-N-propan-2-ylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-3-phenyl-4-(propan-2-ylcarbamoyl)quinolin-2-yl]ethyl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenyl-N-propan-2-ylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-3-phenyl-4-(propan-2-ylcarbamoyl)quinolin-2-yl]ethyl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid
PubChem CID157300368
Molecular FormulaC75H77F3N12O8
Molecular Weight1331.51 g/mol
Exact Mass1330.59
IUPAC Name2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenyl-N-propan-2-ylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-3-phenyl-4-(propan-2-ylcarbamoyl)quinolin-2-yl]ethyl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid
SMILESCC(C)NC(=O)c1c(-c2ccccc2)c(C(C)NC(=O)OC(C)(C)C)nc2ccc(F)cc12.CC(C)NC(=O)c1c(-c2ccccc2)c(C(C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12.CC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C26H24FN7O.C26H30FN3O3.C23H23FN2O4/c1-14(2)32-26(35)22-18-11-17(27)9-10-20(18)34-23(21(22)16-7-5-4-6-8-16)15(3)33-25-19(12-28)24(29)30-13-31-25;1-15(2)28-24(31)22-19-14-18(27)12-13-20(19)30-23(21(22)17-10-8-7-9-11-17)16(3)29-25(32)33-26(4,5)6;1-13(25-22(29)30-23(2,3)4)20-18(14-8-6-5-7-9-14)19(21(27)28)16-12-15(24)10-11-17(16)26-20/h4-11,13-15H,1-3H3,(H,32,35)(H3,29,30,31,33);7-16H,1-6H3,(H,28,31)(H,29,32);5-13H,1-4H3,(H,25,29)(H,27,28)
InChIKeyBBVICIDKISQVFD-UHFFFAOYSA-N
XLogP15.69
TPSA298.45 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001331.51
LogP ≤ 515.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenyl-N-propan-2-ylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-3-phenyl-4-(propan-2-ylcarbamoyl)quinolin-2-yl]ethyl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2-(1-(6-amino-5-cyanopyrimidin-4-ylamino)ethyl)-6-fluoro-3-phenylquinoline-4-carboxylate
CID 49872346
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid
CID 49872347
2-[(1S)-1-[(6-amino-5-carbamoylpyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid
CID 49872348
2-(1-(6-Amino-5-cyanopyrimidin-4-ylamino)ethyl)-6-fluoro-3-(pyridin-2-yl)quinoline-4-carboxylic acid
CID 49873331
(S)-2-(1-(6-amino-5-cyanopyrimidin-4-ylamino)ethyl)-6-fluoro-3-(pyridin-2-yl)quinoline-4-carboxylic acid
CID 59634565
2-(1-(6-Amino-5-cyanopyrimidin-4-ylamino)ethyl)-6-fluoro-3-phenylquinoline-4-carboxylic acid
CID 59634598
2-[1-[(6-Amino-5-carbamoylpyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid
CID 59634685
Methyl 2-(1-(6-amino-5-cyanopyrimidin-4-ylamino)ethyl)-6-fluoro-3-(pyridin-2-yl)quinoline-4-carboxylate
CID 59634713
2-[1-[(6-Amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid
CID 67124173
2-[1-[(6-Amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoroquinoline-3-carboxylic acid
CID 67124205
(S)-2-(1-((6-amino-5-cyanopyrimidin-4-yl)amino)ethyl)-5-fluoroquinoline-3-carboxylic acid
CID 67124376
2-[1-[(6-Amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoroquinoline-3-carboxylic acid
CID 67124377

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenyl-N-propan-2-ylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-3-phenyl-4-(propan-2-ylcarbamoyl)quinolin-2-yl]ethyl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid?
The IUPAC name of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenyl-N-propan-2-ylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-3-phenyl-4-(propan-2-ylcarbamoyl)quinolin-2-yl]ethyl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid (CID 157300368) is 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenyl-N-propan-2-ylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-3-phenyl-4-(propan-2-ylcarbamoyl)quinolin-2-yl]ethyl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenyl-N-propan-2-ylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-3-phenyl-4-(propan-2-ylcarbamoyl)quinolin-2-yl]ethyl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid?
The canonical SMILES for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenyl-N-propan-2-ylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-3-phenyl-4-(propan-2-ylcarbamoyl)quinolin-2-yl]ethyl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid is CC(C)NC(=O)c1c(-c2ccccc2)c(C(C)NC(=O)OC(C)(C)C)nc2ccc(F)cc12.CC(C)NC(=O)c1c(-c2ccccc2)c(C(C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12.CC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccc1.
What is the InChIKey of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenyl-N-propan-2-ylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-3-phenyl-4-(propan-2-ylcarbamoyl)quinolin-2-yl]ethyl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid?
The InChIKey is BBVICIDKISQVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O.C26H30FN3O3.C23H23FN2O4/c1-14(2)32-26(35)22-18-11-17(27)9-10-20(18)34-23(21(22)16-7-5-4-6-8-16)15(3)33-25-19(12-28)24(29)30-13-31-25;1-15(2)28-24(31)22-19-14-18(27)12-13-20(19)30-23(21(22)17-10-8-7-9-11-17)16(3)29-25(32)33-26(4,5)6;1-13(25-22(29)30-23(2,3)4)20-18(14-8-6-5-7-9-14)19(21(27)28)16-12-15(24)10-11-17(16)26-20/h4-11,13-15H,1-3H3,(H,32,35)(H3,29,30,31,33);7-16H,1-6H3,(H,28,31)(H,29,32);5-13H,1-4H3,(H,25,29)(H,27,28).
What are the key properties of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenyl-N-propan-2-ylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-3-phenyl-4-(propan-2-ylcarbamoyl)quinolin-2-yl]ethyl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid?
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenyl-N-propan-2-ylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-3-phenyl-4-(propan-2-ylcarbamoyl)quinolin-2-yl]ethyl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid has a molecular weight of 1331.51 g/mol, XLogP of 15.69, 15 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenyl-N-propan-2-ylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-3-phenyl-4-(propan-2-ylcarbamoyl)quinolin-2-yl]ethyl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid is sourced from PubChem (CID 157300368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).