2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C23H27ClN6OS2 — CID 59708394

IUPAC2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCNCc1ccc(CNc2nc(N3CCN(c4ccc(Cl)cc4)CC3)nc3c2S(=O)CC3)s1
InChIInChI=1S/C23H27ClN6OS2/c1-25-14-18-6-7-19(32-18)15-26-22-21-20(8-13-33(21)31)27-23(28-22)30-11-9-29(10-12-30)17-4-2-16(24)3-5-17/h2-7,25H,8-15H2,1H3,(H,26,27,28)
InChIKeyQRFNPILZDNQKBP-UHFFFAOYSA-N
MW503.10 g/mol
LogP3.51
Rot. Bonds7

About 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 59708394) has the molecular formula C23H27ClN6OS2 and a molecular weight of 503.10 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID59708394
Molecular FormulaC23H27ClN6OS2
Molecular Weight503.10 g/mol
Exact Mass502.14
IUPAC Name2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCNCc1ccc(CNc2nc(N3CCN(c4ccc(Cl)cc4)CC3)nc3c2S(=O)CC3)s1
InChIInChI=1S/C23H27ClN6OS2/c1-25-14-18-6-7-19(32-18)15-26-22-21-20(8-13-33(21)31)27-23(28-22)30-11-9-29(10-12-30)17-4-2-16(24)3-5-17/h2-7,25H,8-15H2,1H3,(H,26,27,28)
InChIKeyQRFNPILZDNQKBP-UHFFFAOYSA-N
XLogP3.51
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.10
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 59708394) is 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is CNCc1ccc(CNc2nc(N3CCN(c4ccc(Cl)cc4)CC3)nc3c2S(=O)CC3)s1.
What is the InChIKey of 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is QRFNPILZDNQKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6OS2/c1-25-14-18-6-7-19(32-18)15-26-22-21-20(8-13-33(21)31)27-23(28-22)30-11-9-29(10-12-30)17-4-2-16(24)3-5-17/h2-7,25H,8-15H2,1H3,(H,26,27,28).
What are the key properties of 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 503.10 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 59708394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).