(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one

C34H37BrN8O4 — CID 153306708

IUPAC(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CCCCCCCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=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)10-6-4-3-5-7-11-47-19-22-8-9-29(35)39-32(22)40-33(26)46/h8-9,12,15-17,26,28H,3-7,10-11,13-14,18-19H2,1-2H3,(H,39,40,46)/t26-,28+,34-/m0/s1
InChIKeyAQTPNQBDJZTTNA-HOFKBBIZSA-N
MW701.63 g/mol
LogP5.43
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-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one

(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one (PubChem CID 153306708) has the molecular formula C34H37BrN8O4 and a molecular weight of 701.63 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-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-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-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one
PubChem CID153306708
Molecular FormulaC34H37BrN8O4
Molecular Weight701.63 g/mol
Exact Mass700.21
IUPAC Name(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CCCCCCCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=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)10-6-4-3-5-7-11-47-19-22-8-9-29(35)39-32(22)40-33(26)46/h8-9,12,15-17,26,28H,3-7,10-11,13-14,18-19H2,1-2H3,(H,39,40,46)/t26-,28+,34-/m0/s1
InChIKeyAQTPNQBDJZTTNA-HOFKBBIZSA-N
XLogP5.43
TPSA145.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.63
LogP ≤ 55.43
H-Bond Donors ≤ 51
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-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one 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-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-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-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one (CID 153306708) is (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-9-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 (1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-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-9-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(CCCCCCCOCc5ccc(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-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one?
The InChIKey is AQTPNQBDJZTTNA-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)10-6-4-3-5-7-11-47-19-22-8-9-29(35)39-32(22)40-33(26)46/h8-9,12,15-17,26,28H,3-7,10-11,13-14,18-19H2,1-2H3,(H,39,40,46)/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-9-oxa-15,17,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one?
(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-9-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 5.43, 4 rotatable bonds, 1 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-9-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 153306708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).