N-[(1-benzylpyrrolidin-2-yl)methyl]-5-phenyl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-amine

C28H26N4S2 — CID 166320053

IUPACN-[(1-benzylpyrrolidin-2-yl)methyl]-5-phenyl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-amine
SMILESc1ccc(CN2CCCC2CNc2nc(-c3ccsc3)nc3scc(-c4ccccc4)c23)cc1
InChIInChI=1S/C28H26N4S2/c1-3-8-20(9-4-1)17-32-14-7-12-23(32)16-29-27-25-24(21-10-5-2-6-11-21)19-34-28(25)31-26(30-27)22-13-15-33-18-22/h1-6,8-11,13,15,18-19,23H,7,12,14,16-17H2,(H,29,30,31)
InChIKeyOHIHUTXSXAQAMF-UHFFFAOYSA-N
MW482.68 g/mol
LogP7.16
Rot. Bonds7

About N-[(1-benzylpyrrolidin-2-yl)methyl]-5-phenyl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-amine

N-[(1-benzylpyrrolidin-2-yl)methyl]-5-phenyl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 166320053) has the molecular formula C28H26N4S2 and a molecular weight of 482.68 g/mol. Its IUPAC name is N-[(1-benzylpyrrolidin-2-yl)methyl]-5-phenyl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1-benzylpyrrolidin-2-yl)methyl]-5-phenyl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID166320053
Molecular FormulaC28H26N4S2
Molecular Weight482.68 g/mol
Exact Mass482.16
IUPAC NameN-[(1-benzylpyrrolidin-2-yl)methyl]-5-phenyl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-amine
SMILESc1ccc(CN2CCCC2CNc2nc(-c3ccsc3)nc3scc(-c4ccccc4)c23)cc1
InChIInChI=1S/C28H26N4S2/c1-3-8-20(9-4-1)17-32-14-7-12-23(32)16-29-27-25-24(21-10-5-2-6-11-21)19-34-28(25)31-26(30-27)22-13-15-33-18-22/h1-6,8-11,13,15,18-19,23H,7,12,14,16-17H2,(H,29,30,31)
InChIKeyOHIHUTXSXAQAMF-UHFFFAOYSA-N
XLogP7.16
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.68
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrolidin-2-yl)methyl]-5-phenyl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(1-benzylpyrrolidin-2-yl)methyl]-5-phenyl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-amine (CID 166320053) is N-[(1-benzylpyrrolidin-2-yl)methyl]-5-phenyl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1-benzylpyrrolidin-2-yl)methyl]-5-phenyl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1-benzylpyrrolidin-2-yl)methyl]-5-phenyl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-amine is c1ccc(CN2CCCC2CNc2nc(-c3ccsc3)nc3scc(-c4ccccc4)c23)cc1.
What is the InChIKey of N-[(1-benzylpyrrolidin-2-yl)methyl]-5-phenyl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is OHIHUTXSXAQAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4S2/c1-3-8-20(9-4-1)17-32-14-7-12-23(32)16-29-27-25-24(21-10-5-2-6-11-21)19-34-28(25)31-26(30-27)22-13-15-33-18-22/h1-6,8-11,13,15,18-19,23H,7,12,14,16-17H2,(H,29,30,31).
What are the key properties of N-[(1-benzylpyrrolidin-2-yl)methyl]-5-phenyl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-amine?
N-[(1-benzylpyrrolidin-2-yl)methyl]-5-phenyl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 482.68 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrolidin-2-yl)methyl]-5-phenyl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166320053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).