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

C36H40BrN9O4 — CID 153306629

IUPAC(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)CCCCCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C36H40BrN9O4/c1-20(47)31-24-12-25(23-15-38-21(2)39-16-23)40-17-27(24)45(44-31)18-30(48)46-26-13-36(14-28(36)46)19-41-34(50)35(3,4)11-7-5-6-8-22-9-10-29(37)42-32(22)43-33(26)49/h9-10,12,15-17,26,28H,5-8,11,13-14,18-19H2,1-4H3,(H,41,50)(H,42,43,49)/t26-,28+,36-/m0/s1
InChIKeyIVTIATUGLVHQMY-FOYSLLOYSA-N
MW742.68 g/mol
LogP4.81
Rot. Bonds4

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

(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione (PubChem CID 153306629) has the molecular formula C36H40BrN9O4 and a molecular weight of 742.68 g/mol. Its IUPAC name is (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione.

Molecular Properties

Compound Name(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione
PubChem CID153306629
Molecular FormulaC36H40BrN9O4
Molecular Weight742.68 g/mol
Exact Mass741.24
IUPAC Name(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)CCCCCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C36H40BrN9O4/c1-20(47)31-24-12-25(23-15-38-21(2)39-16-23)40-17-27(24)45(44-31)18-30(48)46-26-13-36(14-28(36)46)19-41-34(50)35(3,4)11-7-5-6-8-22-9-10-29(37)42-32(22)43-33(26)49/h9-10,12,15-17,26,28H,5-8,11,13-14,18-19H2,1-4H3,(H,41,50)(H,42,43,49)/t26-,28+,36-/m0/s1
InChIKeyIVTIATUGLVHQMY-FOYSLLOYSA-N
XLogP4.81
TPSA164.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.68
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione?
The IUPAC name of (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione (CID 153306629) is (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione.
What is the SMILES notation for (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione?
The canonical SMILES for (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)CCCCCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione?
The InChIKey is IVTIATUGLVHQMY-FOYSLLOYSA-N. The full InChI is InChI=1S/C36H40BrN9O4/c1-20(47)31-24-12-25(23-15-38-21(2)39-16-23)40-17-27(24)45(44-31)18-30(48)46-26-13-36(14-28(36)46)19-41-34(50)35(3,4)11-7-5-6-8-22-9-10-29(37)42-32(22)43-33(26)49/h9-10,12,15-17,26,28H,5-8,11,13-14,18-19H2,1-4H3,(H,41,50)(H,42,43,49)/t26-,28+,36-/m0/s1.
What are the key properties of (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione?
(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione has a molecular weight of 742.68 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-dimethyl-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-triene-4,18-dione is sourced from PubChem (CID 153306629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).