4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidine

C25H32N4OS — CID 71528329

IUPAC4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
SMILESCN1CCCC1CCOCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C25H32N4OS/c1-28-12-5-8-21(28)11-15-30-16-19-9-13-29(14-10-19)24-23-22(20-6-3-2-4-7-20)17-31-25(23)27-18-26-24/h2-4,6-7,17-19,21H,5,8-16H2,1H3
InChIKeyKLLXXXKFMLXQBN-UHFFFAOYSA-N
MW436.63 g/mol
LogP5.08
Rot. Bonds7

About 4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidine

4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidine (PubChem CID 71528329) has the molecular formula C25H32N4OS and a molecular weight of 436.63 g/mol. Its IUPAC name is 4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
PubChem CID71528329
Molecular FormulaC25H32N4OS
Molecular Weight436.63 g/mol
Exact Mass436.23
IUPAC Name4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
SMILESCN1CCCC1CCOCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C25H32N4OS/c1-28-12-5-8-21(28)11-15-30-16-19-9-13-29(14-10-19)24-23-22(20-6-3-2-4-7-20)17-31-25(23)27-18-26-24/h2-4,6-7,17-19,21H,5,8-16H2,1H3
InChIKeyKLLXXXKFMLXQBN-UHFFFAOYSA-N
XLogP5.08
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Benzyl-1-(thieno(2,3-d)pyrimidin-4-yl)piperidine
CID 2100018
[1-(5-Phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
CID 4540225
7-Benzyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine
CID 14513911
1-Methyl-4-{5-[4-(propan-2-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl}piperazine
CID 982623
N-(1-benzylpiperidin-4-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 1536777
5-methyl-N-[1-(phenylmethyl)-4-piperidinyl]-4-thieno[2,3-d]pyrimidinamine
CID 2808819
N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 73053622
5-(3,4-Dimethylphenyl)-4-(4-ethylpiperazinyl)thiopheno[2,3-d]pyrimidine
CID 982631
3-(Methyl(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino)propanenitrile
CID 665623
4-(4-Methylpiperazinyl)-6-phenylthiopheno[2,3-d]pyrimidine
CID 705261
4-(4-Ethyl-1-piperazinyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidine
CID 853235
1-{6-Phenylthieno[2,3-d]pyrimidin-4-yl}piperidine
CID 853253

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidine (CID 71528329) is 4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidine is CN1CCCC1CCOCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1.
What is the InChIKey of 4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
The InChIKey is KLLXXXKFMLXQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4OS/c1-28-12-5-8-21(28)11-15-30-16-19-9-13-29(14-10-19)24-23-22(20-6-3-2-4-7-20)17-31-25(23)27-18-26-24/h2-4,6-7,17-19,21H,5,8-16H2,1H3.
What are the key properties of 4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidine has a molecular weight of 436.63 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 71528329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).