3-(2-chlorophenyl)-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]thieno[3,2-d]pyrimidin-4-one;hydrochloride

C24H24Cl2N4OS — CID 22347421

IUPAC3-(2-chlorophenyl)-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]thieno[3,2-d]pyrimidin-4-one;hydrochloride
SMILESCl.O=c1c2sccc2nc(CNc2cccc(CN3CCCC3)c2)n1-c1ccccc1Cl
InChIInChI=1S/C24H23ClN4OS.ClH/c25-19-8-1-2-9-21(19)29-22(27-20-10-13-31-23(20)24(29)30)15-26-18-7-5-6-17(14-18)16-28-11-3-4-12-28;/h1-2,5-10,13-14,26H,3-4,11-12,15-16H2;1H
InChIKeyGZNWMYKYNHEVCB-UHFFFAOYSA-N
MW487.46 g/mol
LogP5.73
Rot. Bonds6

About 3-(2-chlorophenyl)-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]thieno[3,2-d]pyrimidin-4-one;hydrochloride

3-(2-chlorophenyl)-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]thieno[3,2-d]pyrimidin-4-one;hydrochloride (PubChem CID 22347421) has the molecular formula C24H24Cl2N4OS and a molecular weight of 487.46 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]thieno[3,2-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]thieno[3,2-d]pyrimidin-4-one;hydrochloride
PubChem CID22347421
Molecular FormulaC24H24Cl2N4OS
Molecular Weight487.46 g/mol
Exact Mass486.10
IUPAC Name3-(2-chlorophenyl)-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]thieno[3,2-d]pyrimidin-4-one;hydrochloride
SMILESCl.O=c1c2sccc2nc(CNc2cccc(CN3CCCC3)c2)n1-c1ccccc1Cl
InChIInChI=1S/C24H23ClN4OS.ClH/c25-19-8-1-2-9-21(19)29-22(27-20-10-13-31-23(20)24(29)30)15-26-18-7-5-6-17(14-18)16-28-11-3-4-12-28;/h1-2,5-10,13-14,26H,3-4,11-12,15-16H2;1H
InChIKeyGZNWMYKYNHEVCB-UHFFFAOYSA-N
XLogP5.73
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.46
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]thieno[3,2-d]pyrimidin-4-one;hydrochloride?
The IUPAC name of 3-(2-chlorophenyl)-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]thieno[3,2-d]pyrimidin-4-one;hydrochloride (CID 22347421) is 3-(2-chlorophenyl)-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]thieno[3,2-d]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 3-(2-chlorophenyl)-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]thieno[3,2-d]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 3-(2-chlorophenyl)-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]thieno[3,2-d]pyrimidin-4-one;hydrochloride is Cl.O=c1c2sccc2nc(CNc2cccc(CN3CCCC3)c2)n1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]thieno[3,2-d]pyrimidin-4-one;hydrochloride?
The InChIKey is GZNWMYKYNHEVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4OS.ClH/c25-19-8-1-2-9-21(19)29-22(27-20-10-13-31-23(20)24(29)30)15-26-18-7-5-6-17(14-18)16-28-11-3-4-12-28;/h1-2,5-10,13-14,26H,3-4,11-12,15-16H2;1H.
What are the key properties of 3-(2-chlorophenyl)-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]thieno[3,2-d]pyrimidin-4-one;hydrochloride?
3-(2-chlorophenyl)-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]thieno[3,2-d]pyrimidin-4-one;hydrochloride has a molecular weight of 487.46 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]thieno[3,2-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 22347421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).