2-[7-fluoro-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol;4-(1-methylpyrrol-3-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

C89H95FN18O6 — CID 161199486

IUPAC2-[7-fluoro-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol;4-(1-methylpyrrol-3-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESCC(C)(O)[C@@H]1CNC[C@H]1Nc1nc(-c2cc(C3=NCC=C3)ccc2O)nc2ccccc12.Cc1ccc(O)c(-c2nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c3ccccc3n2)c1.Cc1ccc(O)c(-c2nc(N[C@H]3CCNC3)c3ccc(F)cc3n2)c1.Cn1ccc(-c2ccc(O)c(-c3nc(N[C@H]4CCNC4)c4ccccc4n3)c2)c1
InChIInChI=1S/C25H27N5O2.C23H23N5O.C22H26N4O2.C19H19FN4O/c1-25(2,32)18-13-26-14-21(18)29-23-16-6-3-4-7-20(16)28-24(30-23)17-12-15(9-10-22(17)31)19-8-5-11-27-19;1-28-11-9-16(14-28)15-6-7-21(29)19(12-15)23-26-20-5-3-2-4-18(20)22(27-23)25-17-8-10-24-13-17;1-13-8-9-19(27)15(10-13)21-24-17-7-5-4-6-14(17)20(26-21)25-18-12-23-11-16(18)22(2,3)28;1-11-2-5-17(25)15(8-11)19-23-16-9-12(20)3-4-14(16)18(24-19)22-13-6-7-21-10-13/h3-10,12,18,21,26,31-32H,11,13-14H2,1-2H3,(H,28,29,30);2-7,9,11-12,14,17,24,29H,8,10,13H2,1H3,(H,25,26,27);4-10,16,18,23,27-28H,11-12H2,1-3H3,(H,24,25,26);2-5,8-9,13,21,25H,6-7,10H2,1H3,(H,22,23,24)/t18-,21-;17-;16-,18-;13-/m1010/s1
InChIKeyUUUDWDJLGQYHTH-VFGPKSAKSA-N
MW1531.86 g/mol
LogP13.22
Rot. Bonds16

About 2-[7-fluoro-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol;4-(1-methylpyrrol-3-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

2-[7-fluoro-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol;4-(1-methylpyrrol-3-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (PubChem CID 161199486) has the molecular formula C89H95FN18O6 and a molecular weight of 1531.86 g/mol. Its IUPAC name is 2-[7-fluoro-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol;4-(1-methylpyrrol-3-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.

Molecular Properties

Compound Name2-[7-fluoro-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol;4-(1-methylpyrrol-3-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
PubChem CID161199486
Molecular FormulaC89H95FN18O6
Molecular Weight1531.86 g/mol
Exact Mass1530.77
IUPAC Name2-[7-fluoro-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol;4-(1-methylpyrrol-3-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESCC(C)(O)[C@@H]1CNC[C@H]1Nc1nc(-c2cc(C3=NCC=C3)ccc2O)nc2ccccc12.Cc1ccc(O)c(-c2nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c3ccccc3n2)c1.Cc1ccc(O)c(-c2nc(N[C@H]3CCNC3)c3ccc(F)cc3n2)c1.Cn1ccc(-c2ccc(O)c(-c3nc(N[C@H]4CCNC4)c4ccccc4n3)c2)c1
InChIInChI=1S/C25H27N5O2.C23H23N5O.C22H26N4O2.C19H19FN4O/c1-25(2,32)18-13-26-14-21(18)29-23-16-6-3-4-7-20(16)28-24(30-23)17-12-15(9-10-22(17)31)19-8-5-11-27-19;1-28-11-9-16(14-28)15-6-7-21(29)19(12-15)23-26-20-5-3-2-4-18(20)22(27-23)25-17-8-10-24-13-17;1-13-8-9-19(27)15(10-13)21-24-17-7-5-4-6-14(17)20(26-21)25-18-12-23-11-16(18)22(2,3)28;1-11-2-5-17(25)15(8-11)19-23-16-9-12(20)3-4-14(16)18(24-19)22-13-6-7-21-10-13/h3-10,12,18,21,26,31-32H,11,13-14H2,1-2H3,(H,28,29,30);2-7,9,11-12,14,17,24,29H,8,10,13H2,1H3,(H,25,26,27);4-10,16,18,23,27-28H,11-12H2,1-3H3,(H,24,25,26);2-5,8-9,13,21,25H,6-7,10H2,1H3,(H,22,23,24)/t18-,21-;17-;16-,18-;13-/m1010/s1
InChIKeyUUUDWDJLGQYHTH-VFGPKSAKSA-N
XLogP13.22
TPSA338.03 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001531.86
LogP ≤ 513.22
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Analyze 2-[7-fluoro-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol;4-(1-methylpyrrol-3-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol with MolForge

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Related Compounds

US20230279025, Example 111
CID 156124684
US11453683, Example 85
CID 156125031
3-tert-butyl-N-[2-tert-butyl-5-(4-tert-butyl-2-pyridinyl)benzene-6-id-1-yl]-6-[10-(trifluoromethyl)benzo[g]quinazolin-4-yl]pyridin-2-amine;9-(4-tert-butyl-2-pyridinyl)-N-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]pyrido[2,3-b]indol-2-amine;2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[4-tert-butyl-6-[(4-phenyl-2-pyridinyl)amino]-2-pyridinyl]benzimidazol-2-yl]phenol;platinum;platinum(2+)
CID 157080983
CID 161881947
CID 161881947
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 164521377
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[1-(2-methylpropyl)imidazol-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 164521615
4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 167240895
4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
CID 167240907
4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 167240910
4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
CID 167240921
4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
CID 167241501
4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
CID 167241507

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol;4-(1-methylpyrrol-3-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The IUPAC name of 2-[7-fluoro-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol;4-(1-methylpyrrol-3-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (CID 161199486) is 2-[7-fluoro-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol;4-(1-methylpyrrol-3-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.
What is the SMILES notation for 2-[7-fluoro-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol;4-(1-methylpyrrol-3-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The canonical SMILES for 2-[7-fluoro-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol;4-(1-methylpyrrol-3-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is CC(C)(O)[C@@H]1CNC[C@H]1Nc1nc(-c2cc(C3=NCC=C3)ccc2O)nc2ccccc12.Cc1ccc(O)c(-c2nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c3ccccc3n2)c1.Cc1ccc(O)c(-c2nc(N[C@H]3CCNC3)c3ccc(F)cc3n2)c1.Cn1ccc(-c2ccc(O)c(-c3nc(N[C@H]4CCNC4)c4ccccc4n3)c2)c1.
What is the InChIKey of 2-[7-fluoro-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol;4-(1-methylpyrrol-3-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The InChIKey is UUUDWDJLGQYHTH-VFGPKSAKSA-N. The full InChI is InChI=1S/C25H27N5O2.C23H23N5O.C22H26N4O2.C19H19FN4O/c1-25(2,32)18-13-26-14-21(18)29-23-16-6-3-4-7-20(16)28-24(30-23)17-12-15(9-10-22(17)31)19-8-5-11-27-19;1-28-11-9-16(14-28)15-6-7-21(29)19(12-15)23-26-20-5-3-2-4-18(20)22(27-23)25-17-8-10-24-13-17;1-13-8-9-19(27)15(10-13)21-24-17-7-5-4-6-14(17)20(26-21)25-18-12-23-11-16(18)22(2,3)28;1-11-2-5-17(25)15(8-11)19-23-16-9-12(20)3-4-14(16)18(24-19)22-13-6-7-21-10-13/h3-10,12,18,21,26,31-32H,11,13-14H2,1-2H3,(H,28,29,30);2-7,9,11-12,14,17,24,29H,8,10,13H2,1H3,(H,25,26,27);4-10,16,18,23,27-28H,11-12H2,1-3H3,(H,24,25,26);2-5,8-9,13,21,25H,6-7,10H2,1H3,(H,22,23,24)/t18-,21-;17-;16-,18-;13-/m1010/s1.
What are the key properties of 2-[7-fluoro-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol;4-(1-methylpyrrol-3-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
2-[7-fluoro-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol;4-(1-methylpyrrol-3-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol has a molecular weight of 1531.86 g/mol, XLogP of 13.22, 16 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol;4-(1-methylpyrrol-3-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is sourced from PubChem (CID 161199486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).