N-[2-[[4-[[2-(dimethylamino)ethyl-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]methyl-methylamino]ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide

C48H49N9O4S2 — CID 146528379

IUPACN-[2-[[4-[[2-(dimethylamino)ethyl-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]methyl-methylamino]ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1cccc(CN(CCN(C)Cc2ccc(CN(CCN(C)C)C(=O)c3cc4ccc(-c5cn[nH]c5)nc4s3)cc2OC)C(=O)c2cc3ccc(-c4ccncc4)nc3s2)c1
InChIInChI=1S/C48H49N9O4S2/c1-54(2)19-21-56(47(58)43-26-36-12-14-41(53-46(36)63-43)38-27-50-51-28-38)30-33-9-10-37(42(24-33)61-5)31-55(3)20-22-57(29-32-7-6-8-39(23-32)60-4)48(59)44-25-35-11-13-40(52-45(35)62-44)34-15-17-49-18-16-34/h6-18,23-28H,19-22,29-31H2,1-5H3,(H,50,51)
InChIKeyAMVYIEJRAPMURW-UHFFFAOYSA-N
MW880.11 g/mol
LogP8.35
Rot. Bonds18

About N-[2-[[4-[[2-(dimethylamino)ethyl-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]methyl-methylamino]ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide

N-[2-[[4-[[2-(dimethylamino)ethyl-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]methyl-methylamino]ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 146528379) has the molecular formula C48H49N9O4S2 and a molecular weight of 880.11 g/mol. Its IUPAC name is N-[2-[[4-[[2-(dimethylamino)ethyl-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]methyl-methylamino]ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[[2-(dimethylamino)ethyl-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]methyl-methylamino]ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID146528379
Molecular FormulaC48H49N9O4S2
Molecular Weight880.11 g/mol
Exact Mass879.33
IUPAC NameN-[2-[[4-[[2-(dimethylamino)ethyl-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]methyl-methylamino]ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1cccc(CN(CCN(C)Cc2ccc(CN(CCN(C)C)C(=O)c3cc4ccc(-c5cn[nH]c5)nc4s3)cc2OC)C(=O)c2cc3ccc(-c4ccncc4)nc3s2)c1
InChIInChI=1S/C48H49N9O4S2/c1-54(2)19-21-56(47(58)43-26-36-12-14-41(53-46(36)63-43)38-27-50-51-28-38)30-33-9-10-37(42(24-33)61-5)31-55(3)20-22-57(29-32-7-6-8-39(23-32)60-4)48(59)44-25-35-11-13-40(52-45(35)62-44)34-15-17-49-18-16-34/h6-18,23-28H,19-22,29-31H2,1-5H3,(H,50,51)
InChIKeyAMVYIEJRAPMURW-UHFFFAOYSA-N
XLogP8.35
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.11
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N-[2-[[4-[[2-(dimethylamino)ethyl-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]methyl-methylamino]ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[[2-(dimethylamino)ethyl-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]methyl-methylamino]ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[2-[[4-[[2-(dimethylamino)ethyl-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]methyl-methylamino]ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide (CID 146528379) is N-[2-[[4-[[2-(dimethylamino)ethyl-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]methyl-methylamino]ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[[4-[[2-(dimethylamino)ethyl-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]methyl-methylamino]ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[[4-[[2-(dimethylamino)ethyl-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]methyl-methylamino]ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide is COc1cccc(CN(CCN(C)Cc2ccc(CN(CCN(C)C)C(=O)c3cc4ccc(-c5cn[nH]c5)nc4s3)cc2OC)C(=O)c2cc3ccc(-c4ccncc4)nc3s2)c1.
What is the InChIKey of N-[2-[[4-[[2-(dimethylamino)ethyl-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]methyl-methylamino]ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is AMVYIEJRAPMURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N9O4S2/c1-54(2)19-21-56(47(58)43-26-36-12-14-41(53-46(36)63-43)38-27-50-51-28-38)30-33-9-10-37(42(24-33)61-5)31-55(3)20-22-57(29-32-7-6-8-39(23-32)60-4)48(59)44-25-35-11-13-40(52-45(35)62-44)34-15-17-49-18-16-34/h6-18,23-28H,19-22,29-31H2,1-5H3,(H,50,51).
What are the key properties of N-[2-[[4-[[2-(dimethylamino)ethyl-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]methyl-methylamino]ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide?
N-[2-[[4-[[2-(dimethylamino)ethyl-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]methyl-methylamino]ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 880.11 g/mol, XLogP of 8.35, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[[2-(dimethylamino)ethyl-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]-2-methoxyphenyl]methyl-methylamino]ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 146528379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).