(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-3-methyl-3,14,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-7,10(15),11,13-tetraen-17-one

C35H37BrN8O3 — CID 161223452

IUPAC(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-3-methyl-3,14,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-7,10(15),11,13-tetraen-17-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@]4(C[C@@H]24)CN(C)CCCC=CCc2ccc(Br)nc2CC3=O)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H37BrN8O3/c1-21(45)34-25-12-26(24-16-37-22(2)38-17-24)39-18-29(25)43(41-34)19-33(47)44-28-14-35(15-31(35)44)20-42(3)11-7-5-4-6-8-23-9-10-32(36)40-27(23)13-30(28)46/h4,6,9-10,12,16-18,28,31H,5,7-8,11,13-15,19-20H2,1-3H3/t28-,31+,35-/m0/s1
InChIKeyWHATWWSGUAEDRQ-NLTSOJRXSA-N
MW697.64 g/mol
LogP4.55
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-3-methyl-3,14,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-7,10(15),11,13-tetraen-17-one

(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-3-methyl-3,14,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-7,10(15),11,13-tetraen-17-one (PubChem CID 161223452) has the molecular formula C35H37BrN8O3 and a molecular weight of 697.64 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-3-methyl-3,14,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-7,10(15),11,13-tetraen-17-one.

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-3-methyl-3,14,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-7,10(15),11,13-tetraen-17-one
PubChem CID161223452
Molecular FormulaC35H37BrN8O3
Molecular Weight697.64 g/mol
Exact Mass696.22
IUPAC Name(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-3-methyl-3,14,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-7,10(15),11,13-tetraen-17-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@]4(C[C@@H]24)CN(C)CCCC=CCc2ccc(Br)nc2CC3=O)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H37BrN8O3/c1-21(45)34-25-12-26(24-16-37-22(2)38-17-24)39-18-29(25)43(41-34)19-33(47)44-28-14-35(15-31(35)44)20-42(3)11-7-5-4-6-8-23-9-10-32(36)40-27(23)13-30(28)46/h4,6,9-10,12,16-18,28,31H,5,7-8,11,13-15,19-20H2,1-3H3/t28-,31+,35-/m0/s1
InChIKeyWHATWWSGUAEDRQ-NLTSOJRXSA-N
XLogP4.55
TPSA127.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.64
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-3-methyl-3,14,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-7,10(15),11,13-tetraen-17-one with MolForge

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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-3-methyl-3,14,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-7,10(15),11,13-tetraen-17-one?
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-3-methyl-3,14,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-7,10(15),11,13-tetraen-17-one (CID 161223452) is (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-3-methyl-3,14,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-7,10(15),11,13-tetraen-17-one.
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-3-methyl-3,14,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-7,10(15),11,13-tetraen-17-one?
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-3-methyl-3,14,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-7,10(15),11,13-tetraen-17-one is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@]4(C[C@@H]24)CN(C)CCCC=CCc2ccc(Br)nc2CC3=O)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-3-methyl-3,14,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-7,10(15),11,13-tetraen-17-one?
The InChIKey is WHATWWSGUAEDRQ-NLTSOJRXSA-N. The full InChI is InChI=1S/C35H37BrN8O3/c1-21(45)34-25-12-26(24-16-37-22(2)38-17-24)39-18-29(25)43(41-34)19-33(47)44-28-14-35(15-31(35)44)20-42(3)11-7-5-4-6-8-23-9-10-32(36)40-27(23)13-30(28)46/h4,6,9-10,12,16-18,28,31H,5,7-8,11,13-15,19-20H2,1-3H3/t28-,31+,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-3-methyl-3,14,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-7,10(15),11,13-tetraen-17-one?
(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-13-bromo-3-methyl-3,14,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-7,10(15),11,13-tetraen-17-one has a molecular weight of 697.64 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 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-3-methyl-3,14,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-7,10(15),11,13-tetraen-17-one is sourced from PubChem (CID 161223452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).