6-[[5-bromo-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-[[5-bromo-2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(3,4-dihydro-2H-chromen-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C₉₆H₉₆Br₂F₉N₂₇O₆ — CID 161387483

About 6-[[5-bromo-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-[[5-bromo-2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(3,4-dihydro-2H-chromen-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

6-[[5-bromo-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-[[5-bromo-2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(3,4-dihydro-2H-chromen-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 161387483) has the molecular formula C₉₆H₉₆Br₂F₉N₂₇O₆ and a molecular weight of 2054.80 g/mol. Its IUPAC name is 6-[[5-bromo-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-[[5-bromo-2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(3,4-dihydro-2H-chromen-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[[5-bromo-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-[[5-bromo-2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(3,4-dihydro-2H-chromen-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 161387483
• Molecular Formula: C₉₆H₉₆Br₂F₉N₂₇O₆
• Molecular Weight: 2054.80 g/mol
• Exact Mass: 2051.63
• IUPAC Name: 6-[[5-bromo-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-[[5-bromo-2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(3,4-dihydro-2H-chromen-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2cc(N3CCCCC3)cc(N3CCOCC3)c2)ncc1Br.COc1cccc(Nc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2Br)c1.FC(F)(F)c1cnc(Nc2ccc3c(c2)CCCO3)nc1NC1CC1.FC(F)(F)c1cnc(Nc2cnc3[nH]ccc3c2)nc1NC1CC1.O=C1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc2N1
• InChI: InChI=1S/C27H32BrN7O2.C20H18BrN5O2.C17H16F3N5O.C17H17F3N4O.C15H13F3N6/c1-29-26(36)22-7-3-4-8-24(22)32-25-23(28)18-30-27(33-25)31-19-15-20(34-9-5-2-6-10-34)17-21(16-19)35-11-13-37-14-12-35;1-28-15-4-2-3-13(10-15)23-19-16(21)11-22-20(26-19)24-14-6-7-17-12(9-14)5-8-18(27)25-17;18-17(19,20)12-8-21-16(25-15(12)22-10-2-3-10)23-11-4-5-13-9(7-11)1-6-14(26)24-13;18-17(19,20)13-9-21-16(24-15(13)22-11-3-4-11)23-12-5-6-14-10(8-12)2-1-7-25-14;16-15(17,18)11-7-21-14(24-13(11)22-9-1-2-9)23-10-5-8-3-4-19-12(8)20-6-10/h3-4,7-8,15-18H,2,5-6,9-14H2,1H3,(H,29,36)(H2,30,31,32,33);2-4,6-7,9-11H,5,8H2,1H3,(H,25,27)(H2,22,23,24,26);4-5,7-8,10H,1-3,6H2,(H,24,26)(H2,21,22,23,25);5-6,8-9,11H,1-4,7H2,(H2,21,22,23,24);3-7,9H,1-2H2,(H,19,20)(H2,21,22,23,24)
• InChIKey: VSNRHRSBPAGJHT-UHFFFAOYSA-N
• XLogP: 21.06
• TPSA: 399.35 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2054.80
LogP ≤ 5	21.06
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-[[5-bromo-2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(3,4-dihydro-2H-chromen-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 6-[[5-bromo-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-[[5-bromo-2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(3,4-dihydro-2H-chromen-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 161387483) is 6-[[5-bromo-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-[[5-bromo-2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(3,4-dihydro-2H-chromen-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 6-[[5-bromo-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-[[5-bromo-2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(3,4-dihydro-2H-chromen-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 6-[[5-bromo-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-[[5-bromo-2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(3,4-dihydro-2H-chromen-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNC(=O)c1ccccc1Nc1nc(Nc2cc(N3CCCCC3)cc(N3CCOCC3)c2)ncc1Br.COc1cccc(Nc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2Br)c1.FC(F)(F)c1cnc(Nc2ccc3c(c2)CCCO3)nc1NC1CC1.FC(F)(F)c1cnc(Nc2cnc3[nH]ccc3c2)nc1NC1CC1.O=C1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc2N1.

What is the InChIKey of 6-[[5-bromo-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-[[5-bromo-2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(3,4-dihydro-2H-chromen-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is VSNRHRSBPAGJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN7O2.C20H18BrN5O2.C17H16F3N5O.C17H17F3N4O.C15H13F3N6/c1-29-26(36)22-7-3-4-8-24(22)32-25-23(28)18-30-27(33-25)31-19-15-20(34-9-5-2-6-10-34)17-21(16-19)35-11-13-37-14-12-35;1-28-15-4-2-3-13(10-15)23-19-16(21)11-22-20(26-19)24-14-6-7-17-12(9-14)5-8-18(27)25-17;18-17(19,20)12-8-21-16(25-15(12)22-10-2-3-10)23-11-4-5-13-9(7-11)1-6-14(26)24-13;18-17(19,20)13-9-21-16(24-15(13)22-11-3-4-11)23-12-5-6-14-10(8-12)2-1-7-25-14;16-15(17,18)11-7-21-14(24-13(11)22-9-1-2-9)23-10-5-8-3-4-19-12(8)20-6-10/h3-4,7-8,15-18H,2,5-6,9-14H2,1H3,(H,29,36)(H2,30,31,32,33);2-4,6-7,9-11H,5,8H2,1H3,(H,25,27)(H2,22,23,24,26);4-5,7-8,10H,1-3,6H2,(H,24,26)(H2,21,22,23,25);5-6,8-9,11H,1-4,7H2,(H2,21,22,23,24);3-7,9H,1-2H2,(H,19,20)(H2,21,22,23,24).

What are the key properties of 6-[[5-bromo-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-[[5-bromo-2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(3,4-dihydro-2H-chromen-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

6-[[5-bromo-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-[[5-bromo-2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(3,4-dihydro-2H-chromen-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 2054.80 g/mol, XLogP of 21.06, 24 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-bromo-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-[[5-bromo-2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(3,4-dihydro-2H-chromen-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 161387483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161387483 — identifiers, structure, computed properties (public domain)

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