2-[(1S)-1-(1H-benzimidazol-4-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one

C95H73F10N21O4 — CID 162147553

IUPAC2-[(1S)-1-(1H-benzimidazol-4-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one
SMILESCC[C@H](Nc1cccc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1nccc2[nH]ccc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.O=c1c2c(F)cccc2nc([C@H](CC(F)(F)F)Nc2nccc3[nH]ccc23)n1-c1ccccc1.O=c1c2c(F)cccc2nc([C@H](CC(F)(F)F)Nc2nccc3[nH]cnc23)n1-c1ccccc1
InChIInChI=1S/C24H17F4N5O.2C24H20FN5O.C23H16F4N6O/c25-16-7-4-8-18-20(16)23(34)33(14-5-2-1-3-6-14)22(32-18)19(13-24(26,27)28)31-21-15-9-11-29-17(15)10-12-30-21;1-2-17(28-20-13-7-12-19-22(20)27-14-26-19)23-29-18-11-6-10-16(25)21(18)24(31)30(23)15-8-4-3-5-9-15;1-2-18(28-22-16-11-13-26-19(16)12-14-27-22)23-29-20-10-6-9-17(25)21(20)24(31)30(23)15-7-4-3-5-8-15;24-14-7-4-8-15-18(14)22(34)33(13-5-2-1-3-6-13)21(32-15)17(11-23(25,26)27)31-20-19-16(9-10-28-20)29-12-30-19/h1-12,19,29H,13H2,(H,30,31);3-14,17,28H,2H2,1H3,(H,26,27);3-14,18,26H,2H2,1H3,(H,27,28);1-10,12,17H,11H2,(H,28,31)(H,29,30)/t19-;17-;18-;17-/m0000/s1
InChIKeyZKTODNYNIDUDHI-KFXWHTJLSA-N
MW1762.75 g/mol
LogP20.34
Rot. Bonds20

About 2-[(1S)-1-(1H-benzimidazol-4-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one

2-[(1S)-1-(1H-benzimidazol-4-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one (PubChem CID 162147553) has the molecular formula C95H73F10N21O4 and a molecular weight of 1762.75 g/mol. Its IUPAC name is 2-[(1S)-1-(1H-benzimidazol-4-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-(1H-benzimidazol-4-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one
PubChem CID162147553
Molecular FormulaC95H73F10N21O4
Molecular Weight1762.75 g/mol
Exact Mass1761.60
IUPAC Name2-[(1S)-1-(1H-benzimidazol-4-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one
SMILESCC[C@H](Nc1cccc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1nccc2[nH]ccc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.O=c1c2c(F)cccc2nc([C@H](CC(F)(F)F)Nc2nccc3[nH]ccc23)n1-c1ccccc1.O=c1c2c(F)cccc2nc([C@H](CC(F)(F)F)Nc2nccc3[nH]cnc23)n1-c1ccccc1
InChIInChI=1S/C24H17F4N5O.2C24H20FN5O.C23H16F4N6O/c25-16-7-4-8-18-20(16)23(34)33(14-5-2-1-3-6-14)22(32-18)19(13-24(26,27)28)31-21-15-9-11-29-17(15)10-12-30-21;1-2-17(28-20-13-7-12-19-22(20)27-14-26-19)23-29-18-11-6-10-16(25)21(18)24(31)30(23)15-8-4-3-5-9-15;1-2-18(28-22-16-11-13-26-19(16)12-14-27-22)23-29-20-10-6-9-17(25)21(20)24(31)30(23)15-7-4-3-5-8-15;24-14-7-4-8-15-18(14)22(34)33(13-5-2-1-3-6-13)21(32-15)17(11-23(25,26)27)31-20-19-16(9-10-28-20)29-12-30-19/h1-12,19,29H,13H2,(H,30,31);3-14,17,28H,2H2,1H3,(H,26,27);3-14,18,26H,2H2,1H3,(H,27,28);1-10,12,17H,11H2,(H,28,31)(H,29,30)/t19-;17-;18-;17-/m0000/s1
InChIKeyZKTODNYNIDUDHI-KFXWHTJLSA-N
XLogP20.34
TPSA315.29 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001762.75
LogP ≤ 520.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Analyze 2-[(1S)-1-(1H-benzimidazol-4-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one with MolForge

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Related Compounds

5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one
CID 129166392
5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one
CID 86272385
5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 86272144
N-hydroxy-2-[[2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]-1,3-thiazole-4-carboxamide
CID 159823187
5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one
CID 147972305
5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one
CID 155191460
2-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one;tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;2-fluoro-6-nitro-N-phenylbenzamide
CID 158316054
5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one
CID 90277242
5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;dihydrochloride
CID 160967780
2-[(1S)-1-[[6-amino-5-(2,3-dimethyl-1,3-dihydro-1,2,4-triazol-5-yl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one
CID 163892516
5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044172
5-chloro-6-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044338

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(1H-benzimidazol-4-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-(1H-benzimidazol-4-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one (CID 162147553) is 2-[(1S)-1-(1H-benzimidazol-4-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-(1H-benzimidazol-4-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-(1H-benzimidazol-4-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one is CC[C@H](Nc1cccc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1nccc2[nH]ccc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.O=c1c2c(F)cccc2nc([C@H](CC(F)(F)F)Nc2nccc3[nH]ccc23)n1-c1ccccc1.O=c1c2c(F)cccc2nc([C@H](CC(F)(F)F)Nc2nccc3[nH]cnc23)n1-c1ccccc1.
What is the InChIKey of 2-[(1S)-1-(1H-benzimidazol-4-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one?
The InChIKey is ZKTODNYNIDUDHI-KFXWHTJLSA-N. The full InChI is InChI=1S/C24H17F4N5O.2C24H20FN5O.C23H16F4N6O/c25-16-7-4-8-18-20(16)23(34)33(14-5-2-1-3-6-14)22(32-18)19(13-24(26,27)28)31-21-15-9-11-29-17(15)10-12-30-21;1-2-17(28-20-13-7-12-19-22(20)27-14-26-19)23-29-18-11-6-10-16(25)21(18)24(31)30(23)15-8-4-3-5-9-15;1-2-18(28-22-16-11-13-26-19(16)12-14-27-22)23-29-20-10-6-9-17(25)21(20)24(31)30(23)15-7-4-3-5-8-15;24-14-7-4-8-15-18(14)22(34)33(13-5-2-1-3-6-13)21(32-15)17(11-23(25,26)27)31-20-19-16(9-10-28-20)29-12-30-19/h1-12,19,29H,13H2,(H,30,31);3-14,17,28H,2H2,1H3,(H,26,27);3-14,18,26H,2H2,1H3,(H,27,28);1-10,12,17H,11H2,(H,28,31)(H,29,30)/t19-;17-;18-;17-/m0000/s1.
What are the key properties of 2-[(1S)-1-(1H-benzimidazol-4-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one?
2-[(1S)-1-(1H-benzimidazol-4-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one has a molecular weight of 1762.75 g/mol, XLogP of 20.34, 20 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(1H-benzimidazol-4-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one is sourced from PubChem (CID 162147553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).