2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-N-propan-2-ylquinoline-3-carboxamide;3-[[4-amino-3-[2-(2-oxopropyl)-1,3-benzothiazol-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;1-[8-chloro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]pyrrolidin-2-one;3-fluoro-5-[4-methyl-2-(methylamino)quinazolin-6-yl]phenol;N-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-5-morpholin-4-yl-1,2,4-thiadiazol-3-amine

C119H109ClF3N29O8S2 — CID 159955123

About 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-N-propan-2-ylquinoline-3-carboxamide;3-[[4-amino-3-[2-(2-oxopropyl)-1,3-benzothiazol-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;1-[8-chloro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]pyrrolidin-2-one;3-fluoro-5-[4-methyl-2-(methylamino)quinazolin-6-yl]phenol;N-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-5-morpholin-4-yl-1,2,4-thiadiazol-3-amine

2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-N-propan-2-ylquinoline-3-carboxamide;3-[[4-amino-3-[2-(2-oxopropyl)-1,3-benzothiazol-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;1-[8-chloro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]pyrrolidin-2-one;3-fluoro-5-[4-methyl-2-(methylamino)quinazolin-6-yl]phenol;N-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-5-morpholin-4-yl-1,2,4-thiadiazol-3-amine (PubChem CID 159955123) has the molecular formula C119H109ClF3N29O8S2 and a molecular weight of 2229.96 g/mol. Its IUPAC name is 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-N-propan-2-ylquinoline-3-carboxamide;3-[[4-amino-3-[2-(2-oxopropyl)-1,3-benzothiazol-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;1-[8-chloro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]pyrrolidin-2-one;3-fluoro-5-[4-methyl-2-(methylamino)quinazolin-6-yl]phenol;N-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-5-morpholin-4-yl-1,2,4-thiadiazol-3-amine.

Molecular Properties

• Compound Name: 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-N-propan-2-ylquinoline-3-carboxamide;3-[[4-amino-3-[2-(2-oxopropyl)-1,3-benzothiazol-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;1-[8-chloro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]pyrrolidin-2-one;3-fluoro-5-[4-methyl-2-(methylamino)quinazolin-6-yl]phenol;N-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-5-morpholin-4-yl-1,2,4-thiadiazol-3-amine
• PubChem CID: 159955123
• Molecular Formula: C119H109ClF3N29O8S2
• Molecular Weight: 2229.96 g/mol
• Exact Mass: 2227.81
• IUPAC Name: 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-N-propan-2-ylquinoline-3-carboxamide;3-[[4-amino-3-[2-(2-oxopropyl)-1,3-benzothiazol-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;1-[8-chloro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]pyrrolidin-2-one;3-fluoro-5-[4-methyl-2-(methylamino)quinazolin-6-yl]phenol;N-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-5-morpholin-4-yl-1,2,4-thiadiazol-3-amine
• SMILES: CC(=O)Cc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4C)c4ncnc(N)c34)cc2s1.CC(C)NC(=O)c1cc2cccc(F)c2nc1[C@H](C)Nc1ncnc(N)c1C#N.CNc1nc(C)c2cc(-c3cc(O)cc(F)c3)ccc2n1.COc1cncc(-c2cnc(N3CCOCC3)cc2Nc2c(C)c(N3CCCC3=O)nc3c(Cl)cccc23)c1.Cc1c(-c2ccccn2)nc2cc(F)ccc2c1Nc1nsc(N2CCOCC2)n1
• InChI: InChI=1S/C33H27N7O2S.C29H29ClN6O3.C21H19FN6OS.C20H20FN7O.C16H14FN3O/c1-18-7-4-5-10-25(18)40-23(14-21-9-6-8-19(2)28(21)33(40)42)16-39-32-29(31(34)35-17-36-32)30(38-39)22-11-12-24-26(15-22)43-27(37-24)13-20(3)41;1-18-27(21-5-3-6-23(30)28(21)34-29(18)36-8-4-7-26(36)37)33-24-14-25(35-9-11-39-12-10-35)32-17-22(24)19-13-20(38-2)16-31-15-19;1-13-18(25-20-26-21(30-27-20)28-8-10-29-11-9-28)15-6-5-14(22)12-17(15)24-19(13)16-4-2-3-7-23-16;1-10(2)26-20(29)13-7-12-5-4-6-15(21)17(12)28-16(13)11(3)27-19-14(8-22)18(23)24-9-25-19;1-9-14-7-10(11-5-12(17)8-13(21)6-11)3-4-15(14)20-16(18-2)19-9/h4-12,14-15,17H,13,16H2,1-3H3,(H2,34,35,36);3,5-6,13-17H,4,7-12H2,1-2H3,(H,32,33,34);2-7,12H,8-11H2,1H3,(H,24,25,27);4-7,9-11H,1-3H3,(H,26,29)(H3,23,24,25,27);3-8,21H,1-2H3,(H,18,19,20)/t;;;11-;/m...0./s1
• InChIKey: OCPRQUILBOWWHA-AGDVODHCSA-N
• XLogP: 21.75
• TPSA: 478.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 23
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2229.96
LogP ≤ 5	21.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-N-propan-2-ylquinoline-3-carboxamide;3-[[4-amino-3-[2-(2-oxopropyl)-1,3-benzothiazol-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;1-[8-chloro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]pyrrolidin-2-one;3-fluoro-5-[4-methyl-2-(methylamino)quinazolin-6-yl]phenol;N-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-5-morpholin-4-yl-1,2,4-thiadiazol-3-amine?

The IUPAC name of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-N-propan-2-ylquinoline-3-carboxamide;3-[[4-amino-3-[2-(2-oxopropyl)-1,3-benzothiazol-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;1-[8-chloro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]pyrrolidin-2-one;3-fluoro-5-[4-methyl-2-(methylamino)quinazolin-6-yl]phenol;N-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-5-morpholin-4-yl-1,2,4-thiadiazol-3-amine (CID 159955123) is 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-N-propan-2-ylquinoline-3-carboxamide;3-[[4-amino-3-[2-(2-oxopropyl)-1,3-benzothiazol-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;1-[8-chloro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]pyrrolidin-2-one;3-fluoro-5-[4-methyl-2-(methylamino)quinazolin-6-yl]phenol;N-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-5-morpholin-4-yl-1,2,4-thiadiazol-3-amine.

What is the SMILES notation for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-N-propan-2-ylquinoline-3-carboxamide;3-[[4-amino-3-[2-(2-oxopropyl)-1,3-benzothiazol-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;1-[8-chloro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]pyrrolidin-2-one;3-fluoro-5-[4-methyl-2-(methylamino)quinazolin-6-yl]phenol;N-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-5-morpholin-4-yl-1,2,4-thiadiazol-3-amine?

The canonical SMILES for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-N-propan-2-ylquinoline-3-carboxamide;3-[[4-amino-3-[2-(2-oxopropyl)-1,3-benzothiazol-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;1-[8-chloro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]pyrrolidin-2-one;3-fluoro-5-[4-methyl-2-(methylamino)quinazolin-6-yl]phenol;N-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-5-morpholin-4-yl-1,2,4-thiadiazol-3-amine is CC(=O)Cc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4C)c4ncnc(N)c34)cc2s1.CC(C)NC(=O)c1cc2cccc(F)c2nc1[C@H](C)Nc1ncnc(N)c1C#N.CNc1nc(C)c2cc(-c3cc(O)cc(F)c3)ccc2n1.COc1cncc(-c2cnc(N3CCOCC3)cc2Nc2c(C)c(N3CCCC3=O)nc3c(Cl)cccc23)c1.Cc1c(-c2ccccn2)nc2cc(F)ccc2c1Nc1nsc(N2CCOCC2)n1.

What is the InChIKey of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-N-propan-2-ylquinoline-3-carboxamide;3-[[4-amino-3-[2-(2-oxopropyl)-1,3-benzothiazol-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;1-[8-chloro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]pyrrolidin-2-one;3-fluoro-5-[4-methyl-2-(methylamino)quinazolin-6-yl]phenol;N-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-5-morpholin-4-yl-1,2,4-thiadiazol-3-amine?

The InChIKey is OCPRQUILBOWWHA-AGDVODHCSA-N. The full InChI is InChI=1S/C33H27N7O2S.C29H29ClN6O3.C21H19FN6OS.C20H20FN7O.C16H14FN3O/c1-18-7-4-5-10-25(18)40-23(14-21-9-6-8-19(2)28(21)33(40)42)16-39-32-29(31(34)35-17-36-32)30(38-39)22-11-12-24-26(15-22)43-27(37-24)13-20(3)41;1-18-27(21-5-3-6-23(30)28(21)34-29(18)36-8-4-7-26(36)37)33-24-14-25(35-9-11-39-12-10-35)32-17-22(24)19-13-20(38-2)16-31-15-19;1-13-18(25-20-26-21(30-27-20)28-8-10-29-11-9-28)15-6-5-14(22)12-17(15)24-19(13)16-4-2-3-7-23-16;1-10(2)26-20(29)13-7-12-5-4-6-15(21)17(12)28-16(13)11(3)27-19-14(8-22)18(23)24-9-25-19;1-9-14-7-10(11-5-12(17)8-13(21)6-11)3-4-15(14)20-16(18-2)19-9/h4-12,14-15,17H,13,16H2,1-3H3,(H2,34,35,36);3,5-6,13-17H,4,7-12H2,1-2H3,(H,32,33,34);2-7,12H,8-11H2,1H3,(H,24,25,27);4-7,9-11H,1-3H3,(H,26,29)(H3,23,24,25,27);3-8,21H,1-2H3,(H,18,19,20)/t;;;11-;/m...0./s1.

What are the key properties of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-N-propan-2-ylquinoline-3-carboxamide;3-[[4-amino-3-[2-(2-oxopropyl)-1,3-benzothiazol-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;1-[8-chloro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]pyrrolidin-2-one;3-fluoro-5-[4-methyl-2-(methylamino)quinazolin-6-yl]phenol;N-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-5-morpholin-4-yl-1,2,4-thiadiazol-3-amine?

2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-N-propan-2-ylquinoline-3-carboxamide;3-[[4-amino-3-[2-(2-oxopropyl)-1,3-benzothiazol-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;1-[8-chloro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]pyrrolidin-2-one;3-fluoro-5-[4-methyl-2-(methylamino)quinazolin-6-yl]phenol;N-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-5-morpholin-4-yl-1,2,4-thiadiazol-3-amine has a molecular weight of 2229.96 g/mol, XLogP of 21.75, 23 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-N-propan-2-ylquinoline-3-carboxamide;3-[[4-amino-3-[2-(2-oxopropyl)-1,3-benzothiazol-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;1-[8-chloro-4-[[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]pyrrolidin-2-one;3-fluoro-5-[4-methyl-2-(methylamino)quinazolin-6-yl]phenol;N-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-5-morpholin-4-yl-1,2,4-thiadiazol-3-amine is sourced from PubChem (CID 159955123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).