2-[(1S)-1-aminopropyl]-5-fluoro-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;7-chloro-1H-imidazo[4,5-b]pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-b]pyridin-7-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;2-methylpropan-2-ol

C62H70ClF8N13O3 — CID 159853072

IUPAC2-[(1S)-1-aminopropyl]-5-fluoro-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;7-chloro-1H-imidazo[4,5-b]pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-b]pyridin-7-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;2-methylpropan-2-ol
SMILESCC(C)(C)O.CCN(C(C)C)C(C)C.CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1cccc(CC(F)(F)F)c1.CC[C@H](Nc1ccnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1cccc(CC(F)(F)F)c1.Clc1ccnc2nc[nH]c12
InChIInChI=1S/C25H20F4N6O.C19H17F4N3O.C8H19N.C6H4ClN3.C4H10O/c1-2-17(33-19-9-10-30-22-21(19)31-13-32-22)23-34-18-8-4-7-16(26)20(18)24(36)35(23)15-6-3-5-14(11-15)12-25(27,28)29;1-2-14(24)17-25-15-8-4-7-13(20)16(15)18(27)26(17)12-6-3-5-11(9-12)10-19(21,22)23;1-6-9(7(2)3)8(4)5;7-4-1-2-8-6-5(4)9-3-10-6;1-4(2,3)5/h3-11,13,17H,2,12H2,1H3,(H2,30,31,32,33);3-9,14H,2,10,24H2,1H3;7-8H,6H2,1-5H3;1-3H,(H,8,9,10);5H,1-3H3/t17-;14-;;;/m00.../s1
InChIKeyNQEMOVVHSBIHAZ-LPHZWMNJSA-N
MW1232.77 g/mol
LogP14.02
Rot. Bonds13

About 2-[(1S)-1-aminopropyl]-5-fluoro-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;7-chloro-1H-imidazo[4,5-b]pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-b]pyridin-7-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;2-methylpropan-2-ol

2-[(1S)-1-aminopropyl]-5-fluoro-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;7-chloro-1H-imidazo[4,5-b]pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-b]pyridin-7-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;2-methylpropan-2-ol (PubChem CID 159853072) has the molecular formula C62H70ClF8N13O3 and a molecular weight of 1232.77 g/mol. Its IUPAC name is 2-[(1S)-1-aminopropyl]-5-fluoro-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;7-chloro-1H-imidazo[4,5-b]pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-b]pyridin-7-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-[(1S)-1-aminopropyl]-5-fluoro-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;7-chloro-1H-imidazo[4,5-b]pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-b]pyridin-7-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;2-methylpropan-2-ol
PubChem CID159853072
Molecular FormulaC62H70ClF8N13O3
Molecular Weight1232.77 g/mol
Exact Mass1231.53
IUPAC Name2-[(1S)-1-aminopropyl]-5-fluoro-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;7-chloro-1H-imidazo[4,5-b]pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-b]pyridin-7-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;2-methylpropan-2-ol
SMILESCC(C)(C)O.CCN(C(C)C)C(C)C.CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1cccc(CC(F)(F)F)c1.CC[C@H](Nc1ccnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1cccc(CC(F)(F)F)c1.Clc1ccnc2nc[nH]c12
InChIInChI=1S/C25H20F4N6O.C19H17F4N3O.C8H19N.C6H4ClN3.C4H10O/c1-2-17(33-19-9-10-30-22-21(19)31-13-32-22)23-34-18-8-4-7-16(26)20(18)24(36)35(23)15-6-3-5-14(11-15)12-25(27,28)29;1-2-14(24)17-25-15-8-4-7-13(20)16(15)18(27)26(17)12-6-3-5-11(9-12)10-19(21,22)23;1-6-9(7(2)3)8(4)5;7-4-1-2-8-6-5(4)9-3-10-6;1-4(2,3)5/h3-11,13,17H,2,12H2,1H3,(H2,30,31,32,33);3-9,14H,2,10,24H2,1H3;7-8H,6H2,1-5H3;1-3H,(H,8,9,10);5H,1-3H3/t17-;14-;;;/m00.../s1
InChIKeyNQEMOVVHSBIHAZ-LPHZWMNJSA-N
XLogP14.02
TPSA214.44 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.77
LogP ≤ 514.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 2-[(1S)-1-aminopropyl]-5-fluoro-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;7-chloro-1H-imidazo[4,5-b]pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-b]pyridin-7-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;2-methylpropan-2-ol with MolForge

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Related Compounds

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4-chloro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 73330892
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
CID 73331185
N-hydroxy-2-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]pyrimidine-5-carboxamide
CID 142506225
N-hydroxy-6-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]pyridine-3-carboxamide
CID 146585718
(4-benzylpiperazin-1-yl)-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 91800767
2-[(2S,5S)-1-(2-amino-7H-purin-6-yl)-5-methylpyrrolidin-2-yl]-5-chloro-3-pyridin-3-ylquinazolin-4-one
CID 168277092
2-[(2S,5S)-1-(2-amino-7H-purin-6-yl)-5-methylpyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)quinazolin-4-one
CID 168278310
2-[(2S,5S)-1-(2-amino-7H-purin-6-yl)-5-methylpyrrolidin-2-yl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 168282575
5-chloro-3-(3-fluorophenyl)-2-[(2S,5S)-5-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 168292952
5-chloro-3-(3-fluorophenyl)-2-[(2S,5S)-5-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
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(S)-2-(1-((7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)propyl)-5-fluoro-3-(3-(2,2,2-trifluoroethyl)phenyl)quinazolin-4(3H)-one
CID 86272148

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopropyl]-5-fluoro-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;7-chloro-1H-imidazo[4,5-b]pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-b]pyridin-7-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;2-methylpropan-2-ol?
The IUPAC name of 2-[(1S)-1-aminopropyl]-5-fluoro-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;7-chloro-1H-imidazo[4,5-b]pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-b]pyridin-7-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;2-methylpropan-2-ol (CID 159853072) is 2-[(1S)-1-aminopropyl]-5-fluoro-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;7-chloro-1H-imidazo[4,5-b]pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-b]pyridin-7-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;2-methylpropan-2-ol.
What is the SMILES notation for 2-[(1S)-1-aminopropyl]-5-fluoro-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;7-chloro-1H-imidazo[4,5-b]pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-b]pyridin-7-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;2-methylpropan-2-ol?
The canonical SMILES for 2-[(1S)-1-aminopropyl]-5-fluoro-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;7-chloro-1H-imidazo[4,5-b]pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-b]pyridin-7-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;2-methylpropan-2-ol is CC(C)(C)O.CCN(C(C)C)C(C)C.CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1cccc(CC(F)(F)F)c1.CC[C@H](Nc1ccnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1cccc(CC(F)(F)F)c1.Clc1ccnc2nc[nH]c12.
What is the InChIKey of 2-[(1S)-1-aminopropyl]-5-fluoro-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;7-chloro-1H-imidazo[4,5-b]pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-b]pyridin-7-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;2-methylpropan-2-ol?
The InChIKey is NQEMOVVHSBIHAZ-LPHZWMNJSA-N. The full InChI is InChI=1S/C25H20F4N6O.C19H17F4N3O.C8H19N.C6H4ClN3.C4H10O/c1-2-17(33-19-9-10-30-22-21(19)31-13-32-22)23-34-18-8-4-7-16(26)20(18)24(36)35(23)15-6-3-5-14(11-15)12-25(27,28)29;1-2-14(24)17-25-15-8-4-7-13(20)16(15)18(27)26(17)12-6-3-5-11(9-12)10-19(21,22)23;1-6-9(7(2)3)8(4)5;7-4-1-2-8-6-5(4)9-3-10-6;1-4(2,3)5/h3-11,13,17H,2,12H2,1H3,(H2,30,31,32,33);3-9,14H,2,10,24H2,1H3;7-8H,6H2,1-5H3;1-3H,(H,8,9,10);5H,1-3H3/t17-;14-;;;/m00.../s1.
What are the key properties of 2-[(1S)-1-aminopropyl]-5-fluoro-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;7-chloro-1H-imidazo[4,5-b]pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-b]pyridin-7-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;2-methylpropan-2-ol?
2-[(1S)-1-aminopropyl]-5-fluoro-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;7-chloro-1H-imidazo[4,5-b]pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-b]pyridin-7-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;2-methylpropan-2-ol has a molecular weight of 1232.77 g/mol, XLogP of 14.02, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopropyl]-5-fluoro-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;7-chloro-1H-imidazo[4,5-b]pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-b]pyridin-7-ylamino)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]quinazolin-4-one;2-methylpropan-2-ol is sourced from PubChem (CID 159853072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).