4-[2-[4-[4-[4-(diethylamino)butan-2-ylamino]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-2-one

C40H40N10OS2 — CID 142506527

IUPAC4-[2-[4-[4-[4-(diethylamino)butan-2-ylamino]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-2-one
SMILESCCN(CC)CCC(C)Nc1nc(-c2ccccn2)nc2sc(-c3ccnc(-c4nc(N5CCNC(=O)C5)c5c(-c6ccccc6)csc5n4)c3)cc12
InChIInChI=1S/C40H40N10OS2/c1-4-49(5-2)19-15-25(3)44-35-28-22-32(53-39(28)47-36(45-35)30-13-9-10-16-41-30)27-14-17-42-31(21-27)37-46-38(50-20-18-43-33(51)23-50)34-29(24-52-40(34)48-37)26-11-7-6-8-12-26/h6-14,16-17,21-22,24-25H,4-5,15,18-20,23H2,1-3H3,(H,43,51)(H,44,45,47)
InChIKeyRZHLTTKIUZDFDI-UHFFFAOYSA-N
MW740.96 g/mol
LogP7.62
Rot. Bonds12

About 4-[2-[4-[4-[4-(diethylamino)butan-2-ylamino]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-2-one

4-[2-[4-[4-[4-(diethylamino)butan-2-ylamino]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-2-one (PubChem CID 142506527) has the molecular formula C40H40N10OS2 and a molecular weight of 740.96 g/mol. Its IUPAC name is 4-[2-[4-[4-[4-(diethylamino)butan-2-ylamino]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[4-[4-[4-(diethylamino)butan-2-ylamino]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-2-one
PubChem CID142506527
Molecular FormulaC40H40N10OS2
Molecular Weight740.96 g/mol
Exact Mass740.28
IUPAC Name4-[2-[4-[4-[4-(diethylamino)butan-2-ylamino]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-2-one
SMILESCCN(CC)CCC(C)Nc1nc(-c2ccccn2)nc2sc(-c3ccnc(-c4nc(N5CCNC(=O)C5)c5c(-c6ccccc6)csc5n4)c3)cc12
InChIInChI=1S/C40H40N10OS2/c1-4-49(5-2)19-15-25(3)44-35-28-22-32(53-39(28)47-36(45-35)30-13-9-10-16-41-30)27-14-17-42-31(21-27)37-46-38(50-20-18-43-33(51)23-50)34-29(24-52-40(34)48-37)26-11-7-6-8-12-26/h6-14,16-17,21-22,24-25H,4-5,15,18-20,23H2,1-3H3,(H,43,51)(H,44,45,47)
InChIKeyRZHLTTKIUZDFDI-UHFFFAOYSA-N
XLogP7.62
TPSA124.95 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.96
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[2-[4-[4-[4-(diethylamino)butan-2-ylamino]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-thieno[2,3-d]pyrimidin-4-ylpyrazine-2-carboxamide
CID 118875852
N-Methyl-2-{[5-phenyl-2-(pyridin-2-YL)thieno[2,3-D]pyrimidin-4-YL]amino}acetamide
CID 17404784
2-[4-(7-Methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide
CID 16618023
N-(pyridin-2-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 944383
N-[5-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-pyridinyl]acetamide
CID 45482727
4-[4-[1-[5-[2-[(Dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-2-one
CID 146197277
2S9KS24Syb
CID 70811211
4-(2-Thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 2311761
4-(5-Phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 2504318
N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 26742366
5-[4-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile
CID 168293936
N-Cyclopropyl-5-phenyl-2-(2-pyridinyl)thieno[2,3-d]pyrimidin-4-amine
CID 4781438

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-[4-(diethylamino)butan-2-ylamino]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-2-one?
The IUPAC name of 4-[2-[4-[4-[4-(diethylamino)butan-2-ylamino]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-2-one (CID 142506527) is 4-[2-[4-[4-[4-(diethylamino)butan-2-ylamino]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-2-one.
What is the SMILES notation for 4-[2-[4-[4-[4-(diethylamino)butan-2-ylamino]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-2-one?
The canonical SMILES for 4-[2-[4-[4-[4-(diethylamino)butan-2-ylamino]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-2-one is CCN(CC)CCC(C)Nc1nc(-c2ccccn2)nc2sc(-c3ccnc(-c4nc(N5CCNC(=O)C5)c5c(-c6ccccc6)csc5n4)c3)cc12.
What is the InChIKey of 4-[2-[4-[4-[4-(diethylamino)butan-2-ylamino]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-2-one?
The InChIKey is RZHLTTKIUZDFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N10OS2/c1-4-49(5-2)19-15-25(3)44-35-28-22-32(53-39(28)47-36(45-35)30-13-9-10-16-41-30)27-14-17-42-31(21-27)37-46-38(50-20-18-43-33(51)23-50)34-29(24-52-40(34)48-37)26-11-7-6-8-12-26/h6-14,16-17,21-22,24-25H,4-5,15,18-20,23H2,1-3H3,(H,43,51)(H,44,45,47).
What are the key properties of 4-[2-[4-[4-[4-(diethylamino)butan-2-ylamino]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-2-one?
4-[2-[4-[4-[4-(diethylamino)butan-2-ylamino]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-2-one has a molecular weight of 740.96 g/mol, XLogP of 7.62, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-[4-(diethylamino)butan-2-ylamino]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-2-one is sourced from PubChem (CID 142506527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).