(3aS,7aR)-5-[(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;6-bromo-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-morpholin-4-ylethyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

C108H110Br3ClN32O5 — CID 158518103

About (3aS,7aR)-5-[(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;6-bromo-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-morpholin-4-ylethyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

(3aS,7aR)-5-[(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;6-bromo-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-morpholin-4-ylethyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 158518103) has the molecular formula C108H110Br3ClN32O5 and a molecular weight of 2211.45 g/mol. Its IUPAC name is (3aS,7aR)-5-[(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;6-bromo-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-morpholin-4-ylethyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: (3aS,7aR)-5-[(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;6-bromo-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-morpholin-4-ylethyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 158518103
• Molecular Formula: C108H110Br3ClN32O5
• Molecular Weight: 2211.45 g/mol
• Exact Mass: 2206.66
• IUPAC Name: (3aS,7aR)-5-[(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;6-bromo-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-morpholin-4-ylethyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CC(c1nc2c(-c3cnc4ccccc4c3)cnn2c(N)c1Br)N1CCOCC1.CN1C(=O)N[C@H]2CN(Cc3nc4c(-c5cnc6ccccc6c5)cnn4c(N)c3Cl)CC[C@H]21.Cc1ccc2ncc(-c3cnn4c(N)c(Br)c(CNC5CCOCC5)nc34)cc2c1.Nc1c(Br)c(CNC2CCOCC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1cc(CNC2CCOCC2)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C23H23ClN8O.C22H23BrN6O.2C21H21BrN6O.C21H22N6O/c1-30-19-6-7-31(11-17(19)29-23(30)33)12-18-20(24)21(25)32-22(28-18)15(10-27-32)14-8-13-4-2-3-5-16(13)26-9-14;1-13-2-3-18-14(8-13)9-15(10-26-18)17-11-27-29-21(24)20(23)19(28-22(17)29)12-25-16-4-6-30-7-5-16;1-13(27-6-8-29-9-7-27)19-18(22)20(23)28-21(26-19)16(12-25-28)15-10-14-4-2-3-5-17(14)24-11-15;22-19-18(12-24-15-5-7-29-8-6-15)27-21-16(11-26-28(21)20(19)23)14-9-13-3-1-2-4-17(13)25-10-14;22-20-10-17(12-23-16-5-7-28-8-6-16)26-21-18(13-25-27(20)21)15-9-14-3-1-2-4-19(14)24-11-15/h2-5,8-10,17,19H,6-7,11-12,25H2,1H3,(H,29,33);2-3,8-11,16,25H,4-7,12,24H2,1H3;2-5,10-13H,6-9,23H2,1H3;1-4,9-11,15,24H,5-8,12,23H2;1-4,9-11,13,16,23H,5-8,12,22H2/t17-,19+;;;;/m0..../s1
• InChIKey: HLWLKWZTEKWVJG-CFETZHRNSA-N
• XLogP: 16.68
• TPSA: 457.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 18
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2211.45
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-[(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;6-bromo-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-morpholin-4-ylethyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of (3aS,7aR)-5-[(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;6-bromo-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-morpholin-4-ylethyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 158518103) is (3aS,7aR)-5-[(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;6-bromo-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-morpholin-4-ylethyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for (3aS,7aR)-5-[(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;6-bromo-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-morpholin-4-ylethyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for (3aS,7aR)-5-[(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;6-bromo-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-morpholin-4-ylethyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is CC(c1nc2c(-c3cnc4ccccc4c3)cnn2c(N)c1Br)N1CCOCC1.CN1C(=O)N[C@H]2CN(Cc3nc4c(-c5cnc6ccccc6c5)cnn4c(N)c3Cl)CC[C@H]21.Cc1ccc2ncc(-c3cnn4c(N)c(Br)c(CNC5CCOCC5)nc34)cc2c1.Nc1c(Br)c(CNC2CCOCC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1cc(CNC2CCOCC2)nc2c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of (3aS,7aR)-5-[(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;6-bromo-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-morpholin-4-ylethyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is HLWLKWZTEKWVJG-CFETZHRNSA-N. The full InChI is InChI=1S/C23H23ClN8O.C22H23BrN6O.2C21H21BrN6O.C21H22N6O/c1-30-19-6-7-31(11-17(19)29-23(30)33)12-18-20(24)21(25)32-22(28-18)15(10-27-32)14-8-13-4-2-3-5-16(13)26-9-14;1-13-2-3-18-14(8-13)9-15(10-26-18)17-11-27-29-21(24)20(23)19(28-22(17)29)12-25-16-4-6-30-7-5-16;1-13(27-6-8-29-9-7-27)19-18(22)20(23)28-21(26-19)16(12-25-28)15-10-14-4-2-3-5-17(14)24-11-15;22-19-18(12-24-15-5-7-29-8-6-15)27-21-16(11-26-28(21)20(19)23)14-9-13-3-1-2-4-17(13)25-10-14;22-20-10-17(12-23-16-5-7-28-8-6-16)26-21-18(13-25-27(20)21)15-9-14-3-1-2-4-19(14)24-11-15/h2-5,8-10,17,19H,6-7,11-12,25H2,1H3,(H,29,33);2-3,8-11,16,25H,4-7,12,24H2,1H3;2-5,10-13H,6-9,23H2,1H3;1-4,9-11,15,24H,5-8,12,23H2;1-4,9-11,13,16,23H,5-8,12,22H2/t17-,19+;;;;/m0..../s1.

What are the key properties of (3aS,7aR)-5-[(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;6-bromo-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-morpholin-4-ylethyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

(3aS,7aR)-5-[(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;6-bromo-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-morpholin-4-ylethyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 2211.45 g/mol, XLogP of 16.68, 18 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aR)-5-[(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;6-bromo-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-morpholin-4-ylethyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(oxan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 158518103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).