6-bromo-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-3-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine

C103H99Br2FN24O5S2 — CID 161008799

IUPAC6-bromo-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-3-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCN1CCC(Oc2cc3nc(Nc4ccc(-c5cccnc5)cc4)ncc3cc2-c2nccs2)CC1.CN1CCC(Oc2cc3nc(Nc4ccc(-c5ccncc5)cc4)ncc3cc2-c2nccs2)CC1.CN1CC[C@@H](Oc2cc(Nc3ncc4cc(Br)cc(F)c4n3)cc(-c3cnn(C)c3)c2)C1.COc1cc(Br)cc2cnc(Nc3cc(O[C@@H]4CCN(C)C4)cc(-c4cnn(C)c4)c3)nc12
InChIInChI=1S/2C28H26N6OS.C24H25BrN6O2.C23H22BrFN6O/c1-34-13-8-23(9-14-34)35-26-17-25-21(16-24(26)27-30-12-15-36-27)18-31-28(33-25)32-22-4-2-19(3-5-22)20-6-10-29-11-7-20;1-34-12-8-23(9-13-34)35-26-16-25-21(15-24(26)27-30-11-14-36-27)18-31-28(33-25)32-22-6-4-19(5-7-22)20-3-2-10-29-17-20;1-30-5-4-20(14-30)33-21-8-15(17-12-27-31(2)13-17)7-19(10-21)28-24-26-11-16-6-18(25)9-22(32-3)23(16)29-24;1-30-4-3-19(13-30)32-20-7-14(16-11-27-31(2)12-16)6-18(9-20)28-23-26-10-15-5-17(24)8-21(25)22(15)29-23/h2-7,10-12,15-18,23H,8-9,13-14H2,1H3,(H,31,32,33);2-7,10-11,14-18,23H,8-9,12-13H2,1H3,(H,31,32,33);6-13,20H,4-5,14H2,1-3H3,(H,26,28,29);5-12,19H,3-4,13H2,1-2H3,(H,26,28,29)/t;;20-;19-/m..11/s1
InChIKeyTWVYRUMFIWXRTH-DIQBHPSTSA-N
MW1996.03 g/mol
LogP21.45
Rot. Bonds23

About 6-bromo-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-3-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine

6-bromo-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-3-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine (PubChem CID 161008799) has the molecular formula C103H99Br2FN24O5S2 and a molecular weight of 1996.03 g/mol. Its IUPAC name is 6-bromo-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-3-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine.

Molecular Properties

Compound Name6-bromo-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-3-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine
PubChem CID161008799
Molecular FormulaC103H99Br2FN24O5S2
Molecular Weight1996.03 g/mol
Exact Mass1992.60
IUPAC Name6-bromo-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-3-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCN1CCC(Oc2cc3nc(Nc4ccc(-c5cccnc5)cc4)ncc3cc2-c2nccs2)CC1.CN1CCC(Oc2cc3nc(Nc4ccc(-c5ccncc5)cc4)ncc3cc2-c2nccs2)CC1.CN1CC[C@@H](Oc2cc(Nc3ncc4cc(Br)cc(F)c4n3)cc(-c3cnn(C)c3)c2)C1.COc1cc(Br)cc2cnc(Nc3cc(O[C@@H]4CCN(C)C4)cc(-c4cnn(C)c4)c3)nc12
InChIInChI=1S/2C28H26N6OS.C24H25BrN6O2.C23H22BrFN6O/c1-34-13-8-23(9-14-34)35-26-17-25-21(16-24(26)27-30-12-15-36-27)18-31-28(33-25)32-22-4-2-19(3-5-22)20-6-10-29-11-7-20;1-34-12-8-23(9-13-34)35-26-16-25-21(15-24(26)27-30-11-14-36-27)18-31-28(33-25)32-22-6-4-19(5-7-22)20-3-2-10-29-17-20;1-30-5-4-20(14-30)33-21-8-15(17-12-27-31(2)13-17)7-19(10-21)28-24-26-11-16-6-18(25)9-22(32-3)23(16)29-24;1-30-4-3-19(13-30)32-20-7-14(16-11-27-31(2)12-16)6-18(9-20)28-23-26-10-15-5-17(24)8-21(25)22(15)29-23/h2-7,10-12,15-18,23H,8-9,13-14H2,1H3,(H,31,32,33);2-7,10-11,14-18,23H,8-9,12-13H2,1H3,(H,31,32,33);6-13,20H,4-5,14H2,1-3H3,(H,26,28,29);5-12,19H,3-4,13H2,1-2H3,(H,26,28,29)/t;;20-;19-/m..11/s1
InChIKeyTWVYRUMFIWXRTH-DIQBHPSTSA-N
XLogP21.45
TPSA297.55 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds23
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001996.03
LogP ≤ 521.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Analyze 6-bromo-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-3-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-3-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The IUPAC name of 6-bromo-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-3-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine (CID 161008799) is 6-bromo-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-3-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine.
What is the SMILES notation for 6-bromo-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-3-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The canonical SMILES for 6-bromo-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-3-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine is CN1CCC(Oc2cc3nc(Nc4ccc(-c5cccnc5)cc4)ncc3cc2-c2nccs2)CC1.CN1CCC(Oc2cc3nc(Nc4ccc(-c5ccncc5)cc4)ncc3cc2-c2nccs2)CC1.CN1CC[C@@H](Oc2cc(Nc3ncc4cc(Br)cc(F)c4n3)cc(-c3cnn(C)c3)c2)C1.COc1cc(Br)cc2cnc(Nc3cc(O[C@@H]4CCN(C)C4)cc(-c4cnn(C)c4)c3)nc12.
What is the InChIKey of 6-bromo-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-3-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The InChIKey is TWVYRUMFIWXRTH-DIQBHPSTSA-N. The full InChI is InChI=1S/2C28H26N6OS.C24H25BrN6O2.C23H22BrFN6O/c1-34-13-8-23(9-14-34)35-26-17-25-21(16-24(26)27-30-12-15-36-27)18-31-28(33-25)32-22-4-2-19(3-5-22)20-6-10-29-11-7-20;1-34-12-8-23(9-13-34)35-26-16-25-21(15-24(26)27-30-11-14-36-27)18-31-28(33-25)32-22-6-4-19(5-7-22)20-3-2-10-29-17-20;1-30-5-4-20(14-30)33-21-8-15(17-12-27-31(2)13-17)7-19(10-21)28-24-26-11-16-6-18(25)9-22(32-3)23(16)29-24;1-30-4-3-19(13-30)32-20-7-14(16-11-27-31(2)12-16)6-18(9-20)28-23-26-10-15-5-17(24)8-21(25)22(15)29-23/h2-7,10-12,15-18,23H,8-9,13-14H2,1H3,(H,31,32,33);2-7,10-11,14-18,23H,8-9,12-13H2,1H3,(H,31,32,33);6-13,20H,4-5,14H2,1-3H3,(H,26,28,29);5-12,19H,3-4,13H2,1-2H3,(H,26,28,29)/t;;20-;19-/m..11/s1.
What are the key properties of 6-bromo-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-3-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
6-bromo-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-3-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine has a molecular weight of 1996.03 g/mol, XLogP of 21.45, 23 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-3-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-(1-methylpiperidin-4-yl)oxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine is sourced from PubChem (CID 161008799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).