N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;bis(1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol);3-(3-methylphenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol

C116H136N24O7S — CID 158037504

About N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;bis(1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol);3-(3-methylphenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol

N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;bis(1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol);3-(3-methylphenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol (PubChem CID 158037504) has the molecular formula C116H136N24O7S and a molecular weight of 2010.59 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;bis(1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol);3-(3-methylphenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol.

Molecular Properties

• Compound Name: N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;bis(1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol);3-(3-methylphenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
• PubChem CID: 158037504
• Molecular Formula: C116H136N24O7S
• Molecular Weight: 2010.59 g/mol
• Exact Mass: 2009.07
• IUPAC Name: N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;bis(1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol);3-(3-methylphenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
• SMILES: Cc1cccc(-c2cnn3ccc(NC4CCC(C)(O)CC4)nc23)c1.Cc1cccc(-c2cnn3ccc(NC4CCC(C)(O)CC4)nc23)c1.Cc1cccc(-c2cnn3ccc(NC4CCC(CO)CC4)nc23)c1.Cc1cccc(-c2cnn3ccc(NC4CCC(O)CC4)nc23)c1.Cc1cccc(-c2cnn3ccc(NC4CCOCC4)nc23)c1.Cc1cccc(-c2cnn3ccc(NCC4CCS(=O)(=O)CC4)nc23)c1
• InChI: InChI=1S/3C20H24N4O.C19H22N4O2S.C19H22N4O.C18H20N4O/c2*1-14-4-3-5-15(12-14)17-13-21-24-11-8-18(23-19(17)24)22-16-6-9-20(2,25)10-7-16;1-14-3-2-4-16(11-14)18-12-21-24-10-9-19(23-20(18)24)22-17-7-5-15(13-25)6-8-17;1-14-3-2-4-16(11-14)17-13-21-23-8-5-18(22-19(17)23)20-12-15-6-9-26(24,25)10-7-15;1-13-3-2-4-14(11-13)17-12-20-23-10-9-18(22-19(17)23)21-15-5-7-16(24)8-6-15;1-13-3-2-4-14(11-13)16-12-19-22-8-5-17(21-18(16)22)20-15-6-9-23-10-7-15/h2*3-5,8,11-13,16,25H,6-7,9-10H2,1-2H3,(H,22,23);2-4,9-12,15,17,25H,5-8,13H2,1H3,(H,22,23);2-5,8,11,13,15H,6-7,9-10,12H2,1H3,(H,20,22);2-4,9-12,15-16,24H,5-8H2,1H3,(H,21,22);2-5,8,11-12,15H,6-7,9-10H2,1H3,(H,20,21)
• InChIKey: FHYAUQJGHYMBDG-UHFFFAOYSA-N
• XLogP: 20.95
• TPSA: 377.61 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2010.59
LogP ≤ 5	20.95
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;bis(1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol);3-(3-methylphenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?

The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;bis(1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol);3-(3-methylphenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol (CID 158037504) is N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;bis(1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol);3-(3-methylphenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol.

What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;bis(1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol);3-(3-methylphenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?

The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;bis(1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol);3-(3-methylphenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol is Cc1cccc(-c2cnn3ccc(NC4CCC(C)(O)CC4)nc23)c1.Cc1cccc(-c2cnn3ccc(NC4CCC(C)(O)CC4)nc23)c1.Cc1cccc(-c2cnn3ccc(NC4CCC(CO)CC4)nc23)c1.Cc1cccc(-c2cnn3ccc(NC4CCC(O)CC4)nc23)c1.Cc1cccc(-c2cnn3ccc(NC4CCOCC4)nc23)c1.Cc1cccc(-c2cnn3ccc(NCC4CCS(=O)(=O)CC4)nc23)c1.

What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;bis(1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol);3-(3-methylphenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?

The InChIKey is FHYAUQJGHYMBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H24N4O.C19H22N4O2S.C19H22N4O.C18H20N4O/c2*1-14-4-3-5-15(12-14)17-13-21-24-11-8-18(23-19(17)24)22-16-6-9-20(2,25)10-7-16;1-14-3-2-4-16(11-14)18-12-21-24-10-9-19(23-20(18)24)22-17-7-5-15(13-25)6-8-17;1-14-3-2-4-16(11-14)17-13-21-23-8-5-18(22-19(17)23)20-12-15-6-9-26(24,25)10-7-15;1-13-3-2-4-14(11-13)17-12-20-23-10-9-18(22-19(17)23)21-15-5-7-16(24)8-6-15;1-13-3-2-4-14(11-13)16-12-19-22-8-5-17(21-18(16)22)20-15-6-9-23-10-7-15/h2*3-5,8,11-13,16,25H,6-7,9-10H2,1-2H3,(H,22,23);2-4,9-12,15,17,25H,5-8,13H2,1H3,(H,22,23);2-5,8,11,13,15H,6-7,9-10,12H2,1H3,(H,20,22);2-4,9-12,15-16,24H,5-8H2,1H3,(H,21,22);2-5,8,11-12,15H,6-7,9-10H2,1H3,(H,20,21).

What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;bis(1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol);3-(3-methylphenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?

N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;bis(1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol);3-(3-methylphenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol has a molecular weight of 2010.59 g/mol, XLogP of 20.95, 20 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;bis(1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol);3-(3-methylphenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol is sourced from PubChem (CID 158037504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).