5-[(3aR,7aS)-3-methyl-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

C108H109Br4N37O9S4 — CID 157163671

About 5-[(3aR,7aS)-3-methyl-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

5-[(3aR,7aS)-3-methyl-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 157163671) has the molecular formula C108H109Br4N37O9S4 and a molecular weight of 2517.19 g/mol. Its IUPAC name is 5-[(3aR,7aS)-3-methyl-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-[(3aR,7aS)-3-methyl-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 157163671
• Molecular Formula: C108H109Br4N37O9S4
• Molecular Weight: 2517.19 g/mol
• Exact Mass: 2511.48
• IUPAC Name: 5-[(3aR,7aS)-3-methyl-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CN1C(=O)N[C@H]2CCN(c3nc4c(-c5cnc6ccccc6c5)cnn4c(N)c3C#N)C[C@H]21.CN1CCN(C2CCN(c3nc4c(-c5cnc6ccccc6c5)cnn4c(N)c3Br)CC2)S1(=O)=O.CS(=O)(=O)N1CCCN(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.CS(=O)(=O)NCC1CCN(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.Nc1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C23H25BrN8O2S.C23H21N9O.C22H24BrN7O2S.C21H22BrN7O2S.C19H17BrN6O2S/c1-29-10-11-31(35(29,33)34)17-6-8-30(9-7-17)23-20(24)21(25)32-22(28-23)18(14-27-32)16-12-15-4-2-3-5-19(15)26-13-16;1-30-19-12-31(7-6-18(19)28-23(30)33)21-15(9-24)20(25)32-22(29-21)16(11-27-32)14-8-13-4-2-3-5-17(13)26-10-14;1-33(31,32)27-11-14-6-8-29(9-7-14)22-19(23)20(24)30-21(28-22)17(13-26-30)16-10-15-4-2-3-5-18(15)25-12-16;1-32(30,31)28-8-4-7-27(9-10-28)21-18(22)19(23)29-20(26-21)16(13-25-29)15-11-14-5-2-3-6-17(14)24-12-15;20-16-17(21)26-18(24-19(16)25-5-7-29(27,28)8-6-25)14(11-23-26)13-9-12-3-1-2-4-15(12)22-10-13/h2-5,12-14,17H,6-11,25H2,1H3;2-5,8,10-11,18-19H,6-7,12,25H2,1H3,(H,28,33);2-5,10,12-14,27H,6-9,11,24H2,1H3;2-3,5-6,11-13H,4,7-10,23H2,1H3;1-4,9-11H,5-8,21H2/t;18-,19+;;;/m.0.../s1
• InChIKey: AMQWSVXAPLYDOU-IYJYEEQVSA-N
• XLogP: 13.09
• TPSA: 576.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 15
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2517.19
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,7aS)-3-methyl-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 5-[(3aR,7aS)-3-methyl-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 157163671) is 5-[(3aR,7aS)-3-methyl-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 5-[(3aR,7aS)-3-methyl-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 5-[(3aR,7aS)-3-methyl-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is CN1C(=O)N[C@H]2CCN(c3nc4c(-c5cnc6ccccc6c5)cnn4c(N)c3C#N)C[C@H]21.CN1CCN(C2CCN(c3nc4c(-c5cnc6ccccc6c5)cnn4c(N)c3Br)CC2)S1(=O)=O.CS(=O)(=O)N1CCCN(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.CS(=O)(=O)NCC1CCN(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.Nc1c(Br)c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of 5-[(3aR,7aS)-3-methyl-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is AMQWSVXAPLYDOU-IYJYEEQVSA-N. The full InChI is InChI=1S/C23H25BrN8O2S.C23H21N9O.C22H24BrN7O2S.C21H22BrN7O2S.C19H17BrN6O2S/c1-29-10-11-31(35(29,33)34)17-6-8-30(9-7-17)23-20(24)21(25)32-22(28-23)18(14-27-32)16-12-15-4-2-3-5-19(15)26-13-16;1-30-19-12-31(7-6-18(19)28-23(30)33)21-15(9-24)20(25)32-22(29-21)16(11-27-32)14-8-13-4-2-3-5-17(13)26-10-14;1-33(31,32)27-11-14-6-8-29(9-7-14)22-19(23)20(24)30-21(28-22)17(13-26-30)16-10-15-4-2-3-5-18(15)25-12-16;1-32(30,31)28-8-4-7-27(9-10-28)21-18(22)19(23)29-20(26-21)16(13-25-29)15-11-14-5-2-3-6-17(14)24-12-15;20-16-17(21)26-18(24-19(16)25-5-7-29(27,28)8-6-25)14(11-23-26)13-9-12-3-1-2-4-15(12)22-10-13/h2-5,12-14,17H,6-11,25H2,1H3;2-5,8,10-11,18-19H,6-7,12,25H2,1H3,(H,28,33);2-5,10,12-14,27H,6-9,11,24H2,1H3;2-3,5-6,11-13H,4,7-10,23H2,1H3;1-4,9-11H,5-8,21H2/t;18-,19+;;;/m.0.../s1.

What are the key properties of 5-[(3aR,7aS)-3-methyl-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

5-[(3aR,7aS)-3-methyl-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 2517.19 g/mol, XLogP of 13.09, 15 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aR,7aS)-3-methyl-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 157163671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).