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

C34H37BrN8O3 — CID 170087890

IUPAC(1R,18S)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one
SMILESCC(=O)c1nn(CC(=O)N2C3C[C@@]34CCCCCCCCc3ccc(Br)nc3NC(=O)[C@@H]2C4)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H37BrN8O3/c1-20(44)31-24-13-25(23-16-36-21(2)37-17-23)38-18-27(24)42(41-31)19-30(45)43-26-14-34(15-28(34)43)12-8-6-4-3-5-7-9-22-10-11-29(35)39-32(22)40-33(26)46/h10-11,13,16-18,26,28H,3-9,12,14-15,19H2,1-2H3,(H,39,40,46)/t26-,28?,34-/m0/s1
InChIKeyVJDJQCKEQYFNJM-UHWXFAOQSA-N
MW685.63 g/mol
LogP5.84
Rot. Bonds4

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

(1R,18S)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one (PubChem CID 170087890) has the molecular formula C34H37BrN8O3 and a molecular weight of 685.63 g/mol. Its IUPAC name is (1R,18S)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one.

Molecular Properties

Compound Name(1R,18S)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one
PubChem CID170087890
Molecular FormulaC34H37BrN8O3
Molecular Weight685.63 g/mol
Exact Mass684.22
IUPAC Name(1R,18S)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one
SMILESCC(=O)c1nn(CC(=O)N2C3C[C@@]34CCCCCCCCc3ccc(Br)nc3NC(=O)[C@@H]2C4)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H37BrN8O3/c1-20(44)31-24-13-25(23-16-36-21(2)37-17-23)38-18-27(24)42(41-31)19-30(45)43-26-14-34(15-28(34)43)12-8-6-4-3-5-7-9-22-10-11-29(35)39-32(22)40-33(26)46/h10-11,13,16-18,26,28H,3-9,12,14-15,19H2,1-2H3,(H,39,40,46)/t26-,28?,34-/m0/s1
InChIKeyVJDJQCKEQYFNJM-UHWXFAOQSA-N
XLogP5.84
TPSA135.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.63
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,18S)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one?
The IUPAC name of (1R,18S)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one (CID 170087890) is (1R,18S)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one.
What is the SMILES notation for (1R,18S)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one?
The canonical SMILES for (1R,18S)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one is CC(=O)c1nn(CC(=O)N2C3C[C@@]34CCCCCCCCc3ccc(Br)nc3NC(=O)[C@@H]2C4)c2cnc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,18S)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one?
The InChIKey is VJDJQCKEQYFNJM-UHWXFAOQSA-N. The full InChI is InChI=1S/C34H37BrN8O3/c1-20(44)31-24-13-25(23-16-36-21(2)37-17-23)38-18-27(24)42(41-31)19-30(45)43-26-14-34(15-28(34)43)12-8-6-4-3-5-7-9-22-10-11-29(35)39-32(22)40-33(26)46/h10-11,13,16-18,26,28H,3-9,12,14-15,19H2,1-2H3,(H,39,40,46)/t26-,28?,34-/m0/s1.
What are the key properties of (1R,18S)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one?
(1R,18S)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one has a molecular weight of 685.63 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,18S)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-trien-17-one is sourced from PubChem (CID 170087890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).