(1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-3-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one

C34H37BrN8O4 — CID 153306729

About (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-3-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one

(1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-3-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one (PubChem CID 153306729) has the molecular formula C34H37BrN8O4 and a molecular weight of 701.63 g/mol. Its IUPAC name is (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-3-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one.

Molecular Properties

• Compound Name: (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-3-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one
• PubChem CID: 153306729
• Molecular Formula: C34H37BrN8O4
• Molecular Weight: 701.63 g/mol
• Exact Mass: 700.21
• IUPAC Name: (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-3-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(COCCCCCCCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C34H37BrN8O4/c1-20(44)31-24-12-25(23-15-36-21(2)37-16-23)38-17-27(24)42(41-31)18-30(45)43-26-13-34(14-28(34)43)19-47-11-7-5-3-4-6-8-22-9-10-29(35)39-32(22)40-33(26)46/h9-10,12,15-17,26,28H,3-8,11,13-14,18-19H2,1-2H3,(H,39,40,46)/t26-,28+,34-/m0/s1
• InChIKey: JWEWXTLZLRXQHM-HOFKBBIZSA-N
• XLogP: 5.08
• TPSA: 145.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.63
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-3-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one?

The IUPAC name of (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-3-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one (CID 153306729) is (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-3-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one.

What is the SMILES notation for (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-3-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one?

The canonical SMILES for (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-3-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(COCCCCCCCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-3-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one?

The InChIKey is JWEWXTLZLRXQHM-HOFKBBIZSA-N. The full InChI is InChI=1S/C34H37BrN8O4/c1-20(44)31-24-12-25(23-15-36-21(2)37-16-23)38-17-27(24)42(41-31)18-30(45)43-26-13-34(14-28(34)43)19-47-11-7-5-3-4-6-8-22-9-10-29(35)39-32(22)40-33(26)46/h9-10,12,15-17,26,28H,3-8,11,13-14,18-19H2,1-2H3,(H,39,40,46)/t26-,28+,34-/m0/s1.

What are the key properties of (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-3-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one?

(1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-3-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one has a molecular weight of 701.63 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-3-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one is sourced from PubChem (CID 153306729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).