6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxamide;[2-[7-piperidin-4-yloxy-2-[4-(pyrazol-1-ylmethyl)anilino]quinazolin-6-yl]-1,3-thiazol-4-yl]methanol

C98H96BrFN25O8S2+ — CID 160623811

IUPAC6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxamide;[2-[7-piperidin-4-yloxy-2-[4-(pyrazol-1-ylmethyl)anilino]quinazolin-6-yl]-1,3-thiazol-4-yl]methanol
SMILESC#Cc1ccc2nc(Nc3cc(C[N+]4(O)CCOCC4)cc(-c4cnn(C)c4)c3)ncc2c1.COc1cc(Br)cc2cnc(Nc3cc(O[C@H]4CCNC4)cc(-c4cnn(C)c4)c3)nc12.NC(=O)c1csc(-c2cc3cnc(Nc4cccc(F)c4)nc3cc2OC2CCNCC2)n1.OCc1csc(-c2cc3cnc(Nc4ccc(Cn5cccn5)cc4)nc3cc2OC2CCNCC2)n1
InChIInChI=1S/C27H27N7O2S.C25H25N6O2.C23H23BrN6O2.C23H21FN6O2S/c35-16-21-17-37-26(31-21)23-12-19-14-29-27(33-24(19)13-25(23)36-22-6-9-28-10-7-22)32-20-4-2-18(3-5-20)15-34-11-1-8-30-34;1-3-18-4-5-24-21(10-18)14-26-25(29-24)28-23-12-19(17-31(32)6-8-33-9-7-31)11-20(13-23)22-15-27-30(2)16-22;1-30-13-16(11-27-30)14-6-18(9-20(7-14)32-19-3-4-25-12-19)28-23-26-10-15-5-17(24)8-21(31-2)22(15)29-23;24-14-2-1-3-15(9-14)28-23-27-11-13-8-17(22-29-19(12-33-22)21(25)31)20(10-18(13)30-23)32-16-4-6-26-7-5-16/h1-5,8,11-14,17,22,28,35H,6-7,9-10,15-16H2,(H,29,32,33);1,4-5,10-16,32H,6-9,17H2,2H3,(H,26,28,29);5-11,13,19,25H,3-4,12H2,1-2H3,(H,26,28,29);1-3,8-12,16,26H,4-7H2,(H2,25,31)(H,27,28,30)/q;+1;;/t;;19-;/m..0./s1
InChIKeyRHAPXQHBMCRXKQ-KJFDLJPKSA-N
MW1915.05 g/mol
LogP16.01
Rot. Bonds25

About 6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxamide;[2-[7-piperidin-4-yloxy-2-[4-(pyrazol-1-ylmethyl)anilino]quinazolin-6-yl]-1,3-thiazol-4-yl]methanol

6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxamide;[2-[7-piperidin-4-yloxy-2-[4-(pyrazol-1-ylmethyl)anilino]quinazolin-6-yl]-1,3-thiazol-4-yl]methanol (PubChem CID 160623811) has the molecular formula C98H96BrFN25O8S2+ and a molecular weight of 1915.05 g/mol. Its IUPAC name is 6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxamide;[2-[7-piperidin-4-yloxy-2-[4-(pyrazol-1-ylmethyl)anilino]quinazolin-6-yl]-1,3-thiazol-4-yl]methanol.

Molecular Properties

Compound Name6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxamide;[2-[7-piperidin-4-yloxy-2-[4-(pyrazol-1-ylmethyl)anilino]quinazolin-6-yl]-1,3-thiazol-4-yl]methanol
PubChem CID160623811
Molecular FormulaC98H96BrFN25O8S2+
Molecular Weight1915.05 g/mol
Exact Mass1912.65
IUPAC Name6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxamide;[2-[7-piperidin-4-yloxy-2-[4-(pyrazol-1-ylmethyl)anilino]quinazolin-6-yl]-1,3-thiazol-4-yl]methanol
SMILESC#Cc1ccc2nc(Nc3cc(C[N+]4(O)CCOCC4)cc(-c4cnn(C)c4)c3)ncc2c1.COc1cc(Br)cc2cnc(Nc3cc(O[C@H]4CCNC4)cc(-c4cnn(C)c4)c3)nc12.NC(=O)c1csc(-c2cc3cnc(Nc4cccc(F)c4)nc3cc2OC2CCNCC2)n1.OCc1csc(-c2cc3cnc(Nc4ccc(Cn5cccn5)cc4)nc3cc2OC2CCNCC2)n1
InChIInChI=1S/C27H27N7O2S.C25H25N6O2.C23H23BrN6O2.C23H21FN6O2S/c35-16-21-17-37-26(31-21)23-12-19-14-29-27(33-24(19)13-25(23)36-22-6-9-28-10-7-22)32-20-4-2-18(3-5-20)15-34-11-1-8-30-34;1-3-18-4-5-24-21(10-18)14-26-25(29-24)28-23-12-19(17-31(32)6-8-33-9-7-31)11-20(13-23)22-15-27-30(2)16-22;1-30-13-16(11-27-30)14-6-18(9-20(7-14)32-19-3-4-25-12-19)28-23-26-10-15-5-17(24)8-21(31-2)22(15)29-23;24-14-2-1-3-15(9-14)28-23-27-11-13-8-17(22-29-19(12-33-22)21(25)31)20(10-18(13)30-23)32-16-4-6-26-7-5-16/h1-5,8,11-14,17,22,28,35H,6-7,9-10,15-16H2,(H,29,32,33);1,4-5,10-16,32H,6-9,17H2,2H3,(H,26,28,29);5-11,13,19,25H,3-4,12H2,1-2H3,(H,26,28,29);1-3,8-12,16,26H,4-7H2,(H2,25,31)(H,27,28,30)/q;+1;;/t;;19-;/m..0./s1
InChIKeyRHAPXQHBMCRXKQ-KJFDLJPKSA-N
XLogP16.01
TPSA396.27 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds25
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001915.05
LogP ≤ 516.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxamide;[2-[7-piperidin-4-yloxy-2-[4-(pyrazol-1-ylmethyl)anilino]quinazolin-6-yl]-1,3-thiazol-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxamide;[2-[7-piperidin-4-yloxy-2-[4-(pyrazol-1-ylmethyl)anilino]quinazolin-6-yl]-1,3-thiazol-4-yl]methanol?
The IUPAC name of 6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxamide;[2-[7-piperidin-4-yloxy-2-[4-(pyrazol-1-ylmethyl)anilino]quinazolin-6-yl]-1,3-thiazol-4-yl]methanol (CID 160623811) is 6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxamide;[2-[7-piperidin-4-yloxy-2-[4-(pyrazol-1-ylmethyl)anilino]quinazolin-6-yl]-1,3-thiazol-4-yl]methanol.
What is the SMILES notation for 6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxamide;[2-[7-piperidin-4-yloxy-2-[4-(pyrazol-1-ylmethyl)anilino]quinazolin-6-yl]-1,3-thiazol-4-yl]methanol?
The canonical SMILES for 6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxamide;[2-[7-piperidin-4-yloxy-2-[4-(pyrazol-1-ylmethyl)anilino]quinazolin-6-yl]-1,3-thiazol-4-yl]methanol is C#Cc1ccc2nc(Nc3cc(C[N+]4(O)CCOCC4)cc(-c4cnn(C)c4)c3)ncc2c1.COc1cc(Br)cc2cnc(Nc3cc(O[C@H]4CCNC4)cc(-c4cnn(C)c4)c3)nc12.NC(=O)c1csc(-c2cc3cnc(Nc4cccc(F)c4)nc3cc2OC2CCNCC2)n1.OCc1csc(-c2cc3cnc(Nc4ccc(Cn5cccn5)cc4)nc3cc2OC2CCNCC2)n1.
What is the InChIKey of 6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxamide;[2-[7-piperidin-4-yloxy-2-[4-(pyrazol-1-ylmethyl)anilino]quinazolin-6-yl]-1,3-thiazol-4-yl]methanol?
The InChIKey is RHAPXQHBMCRXKQ-KJFDLJPKSA-N. The full InChI is InChI=1S/C27H27N7O2S.C25H25N6O2.C23H23BrN6O2.C23H21FN6O2S/c35-16-21-17-37-26(31-21)23-12-19-14-29-27(33-24(19)13-25(23)36-22-6-9-28-10-7-22)32-20-4-2-18(3-5-20)15-34-11-1-8-30-34;1-3-18-4-5-24-21(10-18)14-26-25(29-24)28-23-12-19(17-31(32)6-8-33-9-7-31)11-20(13-23)22-15-27-30(2)16-22;1-30-13-16(11-27-30)14-6-18(9-20(7-14)32-19-3-4-25-12-19)28-23-26-10-15-5-17(24)8-21(31-2)22(15)29-23;24-14-2-1-3-15(9-14)28-23-27-11-13-8-17(22-29-19(12-33-22)21(25)31)20(10-18(13)30-23)32-16-4-6-26-7-5-16/h1-5,8,11-14,17,22,28,35H,6-7,9-10,15-16H2,(H,29,32,33);1,4-5,10-16,32H,6-9,17H2,2H3,(H,26,28,29);5-11,13,19,25H,3-4,12H2,1-2H3,(H,26,28,29);1-3,8-12,16,26H,4-7H2,(H2,25,31)(H,27,28,30)/q;+1;;/t;;19-;/m..0./s1.
What are the key properties of 6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxamide;[2-[7-piperidin-4-yloxy-2-[4-(pyrazol-1-ylmethyl)anilino]quinazolin-6-yl]-1,3-thiazol-4-yl]methanol?
6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxamide;[2-[7-piperidin-4-yloxy-2-[4-(pyrazol-1-ylmethyl)anilino]quinazolin-6-yl]-1,3-thiazol-4-yl]methanol has a molecular weight of 1915.05 g/mol, XLogP of 16.01, 25 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxamide;[2-[7-piperidin-4-yloxy-2-[4-(pyrazol-1-ylmethyl)anilino]quinazolin-6-yl]-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 160623811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).