N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide;[(1S,2S)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol;methane

C66H89Br3N17O4+ — CID 157107801

About N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide;[(1S,2S)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol;methane

N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide;[(1S,2S)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol;methane (PubChem CID 157107801) has the molecular formula C66H89Br3N17O4+ and a molecular weight of 1424.26 g/mol. Its IUPAC name is N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide;[(1S,2S)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol;methane.

Molecular Properties

• Compound Name: N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide;[(1S,2S)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol;methane
• PubChem CID: 157107801
• Molecular Formula: C66H89Br3N17O4+
• Molecular Weight: 1424.26 g/mol
• Exact Mass: 1420.48
• IUPAC Name: N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide;[(1S,2S)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol;methane
• SMILES: C.C.C.C[n+]1cccc(CNc2cc(C[C@@H]3CCCC[C@@H]3CO)nc3c(Br)cnn23)c1.O=C(Nc1ccc(CNc2cc(N3CCCC[C@H]3CCO)nc3c(Br)cnn23)cc1)C1CC1.OCC[C@@H]1CCCN1c1cc(NCc2cccnc2)n2ncc(Br)c2n1
• InChI: InChI=1S/C24H29BrN6O2.C21H27BrN5O.C18H21BrN6O.3CH4/c25-20-15-27-31-21(13-22(29-23(20)31)30-11-2-1-3-19(30)10-12-32)26-14-16-4-8-18(9-5-16)28-24(33)17-6-7-17;1-26-8-4-5-15(13-26)11-23-20-10-18(25-21-19(22)12-24-27(20)21)9-16-6-2-3-7-17(16)14-28;19-15-12-22-25-16(21-11-13-3-1-6-20-10-13)9-17(23-18(15)25)24-7-2-4-14(24)5-8-26;;;/h4-5,8-9,13,15,17,19,26,32H,1-3,6-7,10-12,14H2,(H,28,33);4-5,8,10,12-13,16-17,23,28H,2-3,6-7,9,11,14H2,1H3;1,3,6,9-10,12,14,21,26H,2,4-5,7-8,11H2;3*1H4/q;+1;;;;/t19-;16-,17+;14-;;;/m000.../s1
• InChIKey: AGMQNOKHDMMXKZ-CVTILVFYSA-N
• XLogP: 12.22
• TPSA: 239.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1424.26
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide;[(1S,2S)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol;methane?

The IUPAC name of N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide;[(1S,2S)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol;methane (CID 157107801) is N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide;[(1S,2S)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol;methane.

What is the SMILES notation for N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide;[(1S,2S)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol;methane?

The canonical SMILES for N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide;[(1S,2S)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol;methane is C.C.C.C[n+]1cccc(CNc2cc(C[C@@H]3CCCC[C@@H]3CO)nc3c(Br)cnn23)c1.O=C(Nc1ccc(CNc2cc(N3CCCC[C@H]3CCO)nc3c(Br)cnn23)cc1)C1CC1.OCC[C@@H]1CCCN1c1cc(NCc2cccnc2)n2ncc(Br)c2n1.

What is the InChIKey of N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide;[(1S,2S)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol;methane?

The InChIKey is AGMQNOKHDMMXKZ-CVTILVFYSA-N. The full InChI is InChI=1S/C24H29BrN6O2.C21H27BrN5O.C18H21BrN6O.3CH4/c25-20-15-27-31-21(13-22(29-23(20)31)30-11-2-1-3-19(30)10-12-32)26-14-16-4-8-18(9-5-16)28-24(33)17-6-7-17;1-26-8-4-5-15(13-26)11-23-20-10-18(25-21-19(22)12-24-27(20)21)9-16-6-2-3-7-17(16)14-28;19-15-12-22-25-16(21-11-13-3-1-6-20-10-13)9-17(23-18(15)25)24-7-2-4-14(24)5-8-26;;;/h4-5,8-9,13,15,17,19,26,32H,1-3,6-7,10-12,14H2,(H,28,33);4-5,8,10,12-13,16-17,23,28H,2-3,6-7,9,11,14H2,1H3;1,3,6,9-10,12,14,21,26H,2,4-5,7-8,11H2;3*1H4/q;+1;;;;/t19-;16-,17+;14-;;;/m000.../s1.

What are the key properties of N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide;[(1S,2S)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol;methane?

N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide;[(1S,2S)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol;methane has a molecular weight of 1424.26 g/mol, XLogP of 12.22, 20 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide;[(1S,2S)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol;methane is sourced from PubChem (CID 157107801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).