(3R,7S)-N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-azoniatetracyclo[3.3.1.11,3.02,7]decane-2-carboxamide

C30H29BrClN6O+ — CID 91346734

About (3R,7S)-N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-azoniatetracyclo[3.3.1.11,3.02,7]decane-2-carboxamide

(3R,7S)-N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-azoniatetracyclo[3.3.1.11,3.02,7]decane-2-carboxamide (PubChem CID 91346734) has the molecular formula C30H29BrClN6O+ and a molecular weight of 604.96 g/mol. Its IUPAC name is (3R,7S)-N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-azoniatetracyclo[3.3.1.11,3.02,7]decane-2-carboxamide.

Molecular Properties

• Compound Name: (3R,7S)-N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-azoniatetracyclo[3.3.1.11,3.02,7]decane-2-carboxamide
• PubChem CID: 91346734
• Molecular Formula: C30H29BrClN6O+
• Molecular Weight: 604.96 g/mol
• Exact Mass: 603.13
• IUPAC Name: (3R,7S)-N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-azoniatetracyclo[3.3.1.11,3.02,7]decane-2-carboxamide
• SMILES: O=C(NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1)[N+]12[C@@H]3CC4C[C@H]1CC2(C4)C3
• InChI: InChI=1S/C30H28BrClN6O/c31-24-17-35-37-27(11-26(36-28(24)37)23-3-1-2-4-25(23)32)33-15-18-5-7-19(8-6-18)16-34-29(39)38-21-9-20-10-22(38)14-30(38,12-20)13-21/h1-8,11,17,20-22H,9-10,12-16H2,(H-,33,34,35,36,39)/p+1/t20?,21-,22+,30?,38?
• InChIKey: ZQQCZFHXBMHGCJ-MGVONDJFSA-O
• XLogP: 6.55
• TPSA: 71.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.96
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,7S)-N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-azoniatetracyclo[3.3.1.11,3.02,7]decane-2-carboxamide?

The IUPAC name of (3R,7S)-N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-azoniatetracyclo[3.3.1.11,3.02,7]decane-2-carboxamide (CID 91346734) is (3R,7S)-N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-azoniatetracyclo[3.3.1.11,3.02,7]decane-2-carboxamide.

What is the SMILES notation for (3R,7S)-N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-azoniatetracyclo[3.3.1.11,3.02,7]decane-2-carboxamide?

The canonical SMILES for (3R,7S)-N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-azoniatetracyclo[3.3.1.11,3.02,7]decane-2-carboxamide is O=C(NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1)[N+]12[C@@H]3CC4C[C@H]1CC2(C4)C3.

What is the InChIKey of (3R,7S)-N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-azoniatetracyclo[3.3.1.11,3.02,7]decane-2-carboxamide?

The InChIKey is ZQQCZFHXBMHGCJ-MGVONDJFSA-O. The full InChI is InChI=1S/C30H28BrClN6O/c31-24-17-35-37-27(11-26(36-28(24)37)23-3-1-2-4-25(23)32)33-15-18-5-7-19(8-6-18)16-34-29(39)38-21-9-20-10-22(38)14-30(38,12-20)13-21/h1-8,11,17,20-22H,9-10,12-16H2,(H-,33,34,35,36,39)/p+1/t20?,21-,22+,30?,38?.

What are the key properties of (3R,7S)-N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-azoniatetracyclo[3.3.1.11,3.02,7]decane-2-carboxamide?

(3R,7S)-N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-azoniatetracyclo[3.3.1.11,3.02,7]decane-2-carboxamide has a molecular weight of 604.96 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,7S)-N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-azoniatetracyclo[3.3.1.11,3.02,7]decane-2-carboxamide is sourced from PubChem (CID 91346734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).