7-[4-[1-[2-[4-(2-methoxyethylamino)-6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-5-yl]-4-pyridinyl]-2-methylpropan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one

C45H39N9O2S2 — CID 142506788

IUPAC7-[4-[1-[2-[4-(2-methoxyethylamino)-6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-5-yl]-4-pyridinyl]-2-methylpropan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOCCNc1nc(-c2ccccn2)nc2sc(-c3ccccc3)c(-c3cc(CC(C)(C)c4ccc(-c5csc6c(=O)[nH]c(-c7nccn7C)nc56)cc4)ccn3)c12
InChIInChI=1S/C45H39N9O2S2/c1-45(2,30-15-13-28(14-16-30)31-26-57-38-36(31)50-41(52-43(38)55)42-49-20-22-54(42)3)25-27-17-19-47-33(24-27)34-35-40(48-21-23-56-4)51-39(32-12-8-9-18-46-32)53-44(35)58-37(34)29-10-6-5-7-11-29/h5-20,22,24,26H,21,23,25H2,1-4H3,(H,48,51,53)(H,50,52,55)
InChIKeyVSSTZMJOGQLGHI-UHFFFAOYSA-N
MW802.00 g/mol
LogP9.43
Rot. Bonds12

About 7-[4-[1-[2-[4-(2-methoxyethylamino)-6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-5-yl]-4-pyridinyl]-2-methylpropan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one

7-[4-[1-[2-[4-(2-methoxyethylamino)-6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-5-yl]-4-pyridinyl]-2-methylpropan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 142506788) has the molecular formula C45H39N9O2S2 and a molecular weight of 802.00 g/mol. Its IUPAC name is 7-[4-[1-[2-[4-(2-methoxyethylamino)-6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-5-yl]-4-pyridinyl]-2-methylpropan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-[1-[2-[4-(2-methoxyethylamino)-6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-5-yl]-4-pyridinyl]-2-methylpropan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID142506788
Molecular FormulaC45H39N9O2S2
Molecular Weight802.00 g/mol
Exact Mass801.27
IUPAC Name7-[4-[1-[2-[4-(2-methoxyethylamino)-6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-5-yl]-4-pyridinyl]-2-methylpropan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOCCNc1nc(-c2ccccn2)nc2sc(-c3ccccc3)c(-c3cc(CC(C)(C)c4ccc(-c5csc6c(=O)[nH]c(-c7nccn7C)nc56)cc4)ccn3)c12
InChIInChI=1S/C45H39N9O2S2/c1-45(2,30-15-13-28(14-16-30)31-26-57-38-36(31)50-41(52-43(38)55)42-49-20-22-54(42)3)25-27-17-19-47-33(24-27)34-35-40(48-21-23-56-4)51-39(32-12-8-9-18-46-32)53-44(35)58-37(34)29-10-6-5-7-11-29/h5-20,22,24,26H,21,23,25H2,1-4H3,(H,48,51,53)(H,50,52,55)
InChIKeyVSSTZMJOGQLGHI-UHFFFAOYSA-N
XLogP9.43
TPSA136.39 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.00
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[4-[1-[2-[4-(2-methoxyethylamino)-6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-5-yl]-4-pyridinyl]-2-methylpropan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

5-amino-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl)-7,11-dimethyl-3-thia-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
CID 134207684
5-amino-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl)-7-methyl-3-thia-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
CID 134207710
3-amino-6-[2-(dimethylamino)ethylamino]-N-[(E)-(3-methylimidazol-4-yl)methylideneamino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 52920590
3-amino-N-[2-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 141734540
3-amino-N-[2-[4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 153311052
3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzamide
CID 52918521
2,5-dimethyl-4-morpholin-4-yl-N-quinolin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 23734696
2-[2-Fluoro-4-(7-pyridin-4-yl-imidazo[1,2-a]pyridin-3-yl)-phenyl]-N-[5-tert-butyl-4-morpholin-4-ylmethyl-thiazol-2-yl]-acetamide
CID 11853712
N-[5-tert-butyl-4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[2-fluoro-4-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]acetamide
CID 87519212
N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 159585726
N-[2-(2,5-difluoro-4-imidazo[1,2-c]pyrimidin-7-ylphenyl)ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
CID 168959747
US20250042914, Example 22
CID 168180706

Frequently Asked Questions

What is the IUPAC name of 7-[4-[1-[2-[4-(2-methoxyethylamino)-6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-5-yl]-4-pyridinyl]-2-methylpropan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[4-[1-[2-[4-(2-methoxyethylamino)-6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-5-yl]-4-pyridinyl]-2-methylpropan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 142506788) is 7-[4-[1-[2-[4-(2-methoxyethylamino)-6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-5-yl]-4-pyridinyl]-2-methylpropan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-[1-[2-[4-(2-methoxyethylamino)-6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-5-yl]-4-pyridinyl]-2-methylpropan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-[1-[2-[4-(2-methoxyethylamino)-6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-5-yl]-4-pyridinyl]-2-methylpropan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one is COCCNc1nc(-c2ccccn2)nc2sc(-c3ccccc3)c(-c3cc(CC(C)(C)c4ccc(-c5csc6c(=O)[nH]c(-c7nccn7C)nc56)cc4)ccn3)c12.
What is the InChIKey of 7-[4-[1-[2-[4-(2-methoxyethylamino)-6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-5-yl]-4-pyridinyl]-2-methylpropan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is VSSTZMJOGQLGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N9O2S2/c1-45(2,30-15-13-28(14-16-30)31-26-57-38-36(31)50-41(52-43(38)55)42-49-20-22-54(42)3)25-27-17-19-47-33(24-27)34-35-40(48-21-23-56-4)51-39(32-12-8-9-18-46-32)53-44(35)58-37(34)29-10-6-5-7-11-29/h5-20,22,24,26H,21,23,25H2,1-4H3,(H,48,51,53)(H,50,52,55).
What are the key properties of 7-[4-[1-[2-[4-(2-methoxyethylamino)-6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-5-yl]-4-pyridinyl]-2-methylpropan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
7-[4-[1-[2-[4-(2-methoxyethylamino)-6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-5-yl]-4-pyridinyl]-2-methylpropan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 802.00 g/mol, XLogP of 9.43, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[1-[2-[4-(2-methoxyethylamino)-6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-5-yl]-4-pyridinyl]-2-methylpropan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 142506788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).