4-[bis(2-methoxyethyl)amino]-2-[6-[6-[[2-[(2-methoxy-4-pyridinyl)methoxy]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]-N-[2-(2-oxo-1H-pyrimidin-5-yl)ethyl]thieno[2,3-d]pyrimidine-5-carboxamide

C42H42N12O7S — CID 142506918

IUPAC4-[bis(2-methoxyethyl)amino]-2-[6-[6-[[2-[(2-methoxy-4-pyridinyl)methoxy]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]-N-[2-(2-oxo-1H-pyrimidin-5-yl)ethyl]thieno[2,3-d]pyrimidine-5-carboxamide
SMILESCOCCN(CCOC)c1nc(-c2cccc(-c3cc(NC(=O)COCc4ccnc(OC)c4)nc(-c4ccccn4)n3)n2)nc2scc(C(=O)NCCc3cnc(=O)[nH]c3)c12
InChIInChI=1S/C42H42N12O7S/c1-58-17-15-54(16-18-59-2)39-36-28(40(56)45-14-11-27-21-46-42(57)47-22-27)25-62-41(36)53-38(52-39)31-9-6-8-29(48-31)32-20-33(51-37(49-32)30-7-4-5-12-43-30)50-34(55)24-61-23-26-10-13-44-35(19-26)60-3/h4-10,12-13,19-22,25H,11,14-18,23-24H2,1-3H3,(H,45,56)(H,46,47,57)(H,49,50,51,55)
InChIKeyFJBVBUAYKHYQCY-UHFFFAOYSA-N
MW858.94 g/mol
LogP3.99
Rot. Bonds20

About 4-[bis(2-methoxyethyl)amino]-2-[6-[6-[[2-[(2-methoxy-4-pyridinyl)methoxy]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]-N-[2-(2-oxo-1H-pyrimidin-5-yl)ethyl]thieno[2,3-d]pyrimidine-5-carboxamide

4-[bis(2-methoxyethyl)amino]-2-[6-[6-[[2-[(2-methoxy-4-pyridinyl)methoxy]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]-N-[2-(2-oxo-1H-pyrimidin-5-yl)ethyl]thieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 142506918) has the molecular formula C42H42N12O7S and a molecular weight of 858.94 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)amino]-2-[6-[6-[[2-[(2-methoxy-4-pyridinyl)methoxy]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]-N-[2-(2-oxo-1H-pyrimidin-5-yl)ethyl]thieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[bis(2-methoxyethyl)amino]-2-[6-[6-[[2-[(2-methoxy-4-pyridinyl)methoxy]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]-N-[2-(2-oxo-1H-pyrimidin-5-yl)ethyl]thieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID142506918
Molecular FormulaC42H42N12O7S
Molecular Weight858.94 g/mol
Exact Mass858.30
IUPAC Name4-[bis(2-methoxyethyl)amino]-2-[6-[6-[[2-[(2-methoxy-4-pyridinyl)methoxy]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]-N-[2-(2-oxo-1H-pyrimidin-5-yl)ethyl]thieno[2,3-d]pyrimidine-5-carboxamide
SMILESCOCCN(CCOC)c1nc(-c2cccc(-c3cc(NC(=O)COCc4ccnc(OC)c4)nc(-c4ccccn4)n3)n2)nc2scc(C(=O)NCCc3cnc(=O)[nH]c3)c12
InChIInChI=1S/C42H42N12O7S/c1-58-17-15-54(16-18-59-2)39-36-28(40(56)45-14-11-27-21-46-42(57)47-22-27)25-62-41(36)53-38(52-39)31-9-6-8-29(48-31)32-20-33(51-37(49-32)30-7-4-5-12-43-30)50-34(55)24-61-23-26-10-13-44-35(19-26)60-3/h4-10,12-13,19-22,25H,11,14-18,23-24H2,1-3H3,(H,45,56)(H,46,47,57)(H,49,50,51,55)
InChIKeyFJBVBUAYKHYQCY-UHFFFAOYSA-N
XLogP3.99
TPSA234.34 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.94
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 4-[bis(2-methoxyethyl)amino]-2-[6-[6-[[2-[(2-methoxy-4-pyridinyl)methoxy]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]-N-[2-(2-oxo-1H-pyrimidin-5-yl)ethyl]thieno[2,3-d]pyrimidine-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

6-{[4-(2-Methoxyphenyl)piperazin-1-yl]carbonyl}-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 3329117
N-[(2-methoxypyridin-4-yl)methyl]-N,5-dimethyl-4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 153628835
4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3482668
4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 6615566
N-methyl-5-[3-[(5-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide
CID 11495462
N-methyl-5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide
CID 11589834
N-methyl-5-[3-[(5-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-3-carboxamide
CID 11589835
5-[3-[(5-Pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide
CID 11669622
N-[2-(2-methoxy-4-pyridinyl)ethyl]-N-methyl-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 137429458
N-[2-(5-methoxy-3-pyridinyl)ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 137429607
4-[bis(2-methoxyethyl)amino]-N-[2-(6-methoxy-3-pyridinyl)ethyl]-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 137429614
N-[2-(6-methoxy-3-pyridinyl)ethyl]-N-methyl-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 137429624

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methoxyethyl)amino]-2-[6-[6-[[2-[(2-methoxy-4-pyridinyl)methoxy]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]-N-[2-(2-oxo-1H-pyrimidin-5-yl)ethyl]thieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-[bis(2-methoxyethyl)amino]-2-[6-[6-[[2-[(2-methoxy-4-pyridinyl)methoxy]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]-N-[2-(2-oxo-1H-pyrimidin-5-yl)ethyl]thieno[2,3-d]pyrimidine-5-carboxamide (CID 142506918) is 4-[bis(2-methoxyethyl)amino]-2-[6-[6-[[2-[(2-methoxy-4-pyridinyl)methoxy]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]-N-[2-(2-oxo-1H-pyrimidin-5-yl)ethyl]thieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[bis(2-methoxyethyl)amino]-2-[6-[6-[[2-[(2-methoxy-4-pyridinyl)methoxy]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]-N-[2-(2-oxo-1H-pyrimidin-5-yl)ethyl]thieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[bis(2-methoxyethyl)amino]-2-[6-[6-[[2-[(2-methoxy-4-pyridinyl)methoxy]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]-N-[2-(2-oxo-1H-pyrimidin-5-yl)ethyl]thieno[2,3-d]pyrimidine-5-carboxamide is COCCN(CCOC)c1nc(-c2cccc(-c3cc(NC(=O)COCc4ccnc(OC)c4)nc(-c4ccccn4)n3)n2)nc2scc(C(=O)NCCc3cnc(=O)[nH]c3)c12.
What is the InChIKey of 4-[bis(2-methoxyethyl)amino]-2-[6-[6-[[2-[(2-methoxy-4-pyridinyl)methoxy]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]-N-[2-(2-oxo-1H-pyrimidin-5-yl)ethyl]thieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is FJBVBUAYKHYQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N12O7S/c1-58-17-15-54(16-18-59-2)39-36-28(40(56)45-14-11-27-21-46-42(57)47-22-27)25-62-41(36)53-38(52-39)31-9-6-8-29(48-31)32-20-33(51-37(49-32)30-7-4-5-12-43-30)50-34(55)24-61-23-26-10-13-44-35(19-26)60-3/h4-10,12-13,19-22,25H,11,14-18,23-24H2,1-3H3,(H,45,56)(H,46,47,57)(H,49,50,51,55).
What are the key properties of 4-[bis(2-methoxyethyl)amino]-2-[6-[6-[[2-[(2-methoxy-4-pyridinyl)methoxy]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]-N-[2-(2-oxo-1H-pyrimidin-5-yl)ethyl]thieno[2,3-d]pyrimidine-5-carboxamide?
4-[bis(2-methoxyethyl)amino]-2-[6-[6-[[2-[(2-methoxy-4-pyridinyl)methoxy]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]-N-[2-(2-oxo-1H-pyrimidin-5-yl)ethyl]thieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 858.94 g/mol, XLogP of 3.99, 20 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methoxyethyl)amino]-2-[6-[6-[[2-[(2-methoxy-4-pyridinyl)methoxy]acetyl]amino]-2-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]-N-[2-(2-oxo-1H-pyrimidin-5-yl)ethyl]thieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 142506918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).