(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one

C34H31BrN10O4 — CID 153306475

IUPAC(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one
SMILESC=C1COCc2ccc(Br)nc2NC(=O)[C@@H]2C[C@]3(C[C@H]3N2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ncc32)Cn2cc1cn2
InChIInChI=1S/C34H31BrN10O4/c1-18-15-49-16-21-4-5-29(35)40-32(21)41-33(48)26-7-34(17-43-13-23(18)11-39-43)8-28(34)45(26)30(47)14-44-27-12-38-25(22-9-36-20(3)37-10-22)6-24(27)31(42-44)19(2)46/h4-6,9-13,26,28H,1,7-8,14-17H2,2-3H3,(H,40,41,48)/t26-,28+,34-/m0/s1
InChIKeyAVCHXNSGJXWSPA-HOFKBBIZSA-N
MW723.59 g/mol
LogP4.00
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-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one

(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one (PubChem CID 153306475) has the molecular formula C34H31BrN10O4 and a molecular weight of 723.59 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-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one.

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-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one
PubChem CID153306475
Molecular FormulaC34H31BrN10O4
Molecular Weight723.59 g/mol
Exact Mass722.17
IUPAC Name(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one
SMILESC=C1COCc2ccc(Br)nc2NC(=O)[C@@H]2C[C@]3(C[C@H]3N2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ncc32)Cn2cc1cn2
InChIInChI=1S/C34H31BrN10O4/c1-18-15-49-16-21-4-5-29(35)40-32(21)41-33(48)26-7-34(17-43-13-23(18)11-39-43)8-28(34)45(26)30(47)14-44-27-12-38-25(22-9-36-20(3)37-10-22)6-24(27)31(42-44)19(2)46/h4-6,9-13,26,28H,1,7-8,14-17H2,2-3H3,(H,40,41,48)/t26-,28+,34-/m0/s1
InChIKeyAVCHXNSGJXWSPA-HOFKBBIZSA-N
XLogP4.00
TPSA162.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.59
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one 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,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one?
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-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one (CID 153306475) is (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one.
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-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one?
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-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one is C=C1COCc2ccc(Br)nc2NC(=O)[C@@H]2C[C@]3(C[C@H]3N2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ncc32)Cn2cc1cn2.
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-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one?
The InChIKey is AVCHXNSGJXWSPA-HOFKBBIZSA-N. The full InChI is InChI=1S/C34H31BrN10O4/c1-18-15-49-16-21-4-5-29(35)40-32(21)41-33(48)26-7-34(17-43-13-23(18)11-39-43)8-28(34)45(26)30(47)14-44-27-12-38-25(22-9-36-20(3)37-10-22)6-24(27)31(42-44)19(2)46/h4-6,9-13,26,28H,1,7-8,14-17H2,2-3H3,(H,40,41,48)/t26-,28+,34-/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-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one?
(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one has a molecular weight of 723.59 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 12 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-7-methylidene-9-oxa-3,4,15,17,20-pentazapentacyclo[17.3.1.13,6.01,21.011,16]tetracosa-4,6(24),11(16),12,14-pentaen-18-one is sourced from PubChem (CID 153306475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).