(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione

C35H38BrN9O4 — CID 153306481

IUPAC(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)CCCCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H38BrN9O4/c1-19(46)30-23-11-24(22-14-37-20(2)38-15-22)39-16-26(23)44(43-30)17-29(47)45-25-12-35(13-27(35)45)18-40-33(49)34(3,4)10-6-5-7-21-8-9-28(36)41-31(21)42-32(25)48/h8-9,11,14-16,25,27H,5-7,10,12-13,17-18H2,1-4H3,(H,40,49)(H,41,42,48)/t25-,27+,35-/m0/s1
InChIKeyFWKPVDIAJPTGJC-XLFBXBKGSA-N
MW728.65 g/mol
LogP4.42
Rot. Bonds4

About (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione

(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione (PubChem CID 153306481) has the molecular formula C35H38BrN9O4 and a molecular weight of 728.65 g/mol. Its IUPAC name is (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione.

Molecular Properties

Compound Name(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione
PubChem CID153306481
Molecular FormulaC35H38BrN9O4
Molecular Weight728.65 g/mol
Exact Mass727.22
IUPAC Name(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)CCCCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H38BrN9O4/c1-19(46)30-23-11-24(22-14-37-20(2)38-15-22)39-16-26(23)44(43-30)17-29(47)45-25-12-35(13-27(35)45)18-40-33(49)34(3,4)10-6-5-7-21-8-9-28(36)41-31(21)42-32(25)48/h8-9,11,14-16,25,27H,5-7,10,12-13,17-18H2,1-4H3,(H,40,49)(H,41,42,48)/t25-,27+,35-/m0/s1
InChIKeyFWKPVDIAJPTGJC-XLFBXBKGSA-N
XLogP4.42
TPSA164.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.65
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione?
The IUPAC name of (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione (CID 153306481) is (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione.
What is the SMILES notation for (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione?
The canonical SMILES for (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)CCCCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione?
The InChIKey is FWKPVDIAJPTGJC-XLFBXBKGSA-N. The full InChI is InChI=1S/C35H38BrN9O4/c1-19(46)30-23-11-24(22-14-37-20(2)38-15-22)39-16-26(23)44(43-30)17-29(47)45-25-12-35(13-27(35)45)18-40-33(49)34(3,4)10-6-5-7-21-8-9-28(36)41-31(21)42-32(25)48/h8-9,11,14-16,25,27H,5-7,10,12-13,17-18H2,1-4H3,(H,40,49)(H,41,42,48)/t25-,27+,35-/m0/s1.
What are the key properties of (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione?
(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione has a molecular weight of 728.65 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione is sourced from PubChem (CID 153306481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).