2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-1,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-4-amine

C23H25ClFN5OS — CID 143795795

IUPAC2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-1,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-4-amine
SMILESCc1cc(Cl)ccc1N1CCN(C2=NC(Nc3cccc(F)c3)C3=C(CCS3=O)N2)CC1
InChIInChI=1S/C23H25ClFN5OS/c1-15-13-16(24)5-6-20(15)29-8-10-30(11-9-29)23-27-19-7-12-32(31)21(19)22(28-23)26-18-4-2-3-17(25)14-18/h2-6,13-14,22,26H,7-12H2,1H3,(H,27,28)
InChIKeyAIUSPNDFKVEKGW-UHFFFAOYSA-N
MW474.01 g/mol
LogP3.67
Rot. Bonds3

About 2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-1,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-4-amine

2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-1,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 143795795) has the molecular formula C23H25ClFN5OS and a molecular weight of 474.01 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-1,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-1,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID143795795
Molecular FormulaC23H25ClFN5OS
Molecular Weight474.01 g/mol
Exact Mass473.15
IUPAC Name2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-1,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-4-amine
SMILESCc1cc(Cl)ccc1N1CCN(C2=NC(Nc3cccc(F)c3)C3=C(CCS3=O)N2)CC1
InChIInChI=1S/C23H25ClFN5OS/c1-15-13-16(24)5-6-20(15)29-8-10-30(11-9-29)23-27-19-7-12-32(31)21(19)22(28-23)26-18-4-2-3-17(25)14-18/h2-6,13-14,22,26H,7-12H2,1H3,(H,27,28)
InChIKeyAIUSPNDFKVEKGW-UHFFFAOYSA-N
XLogP3.67
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-1,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-1,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-4-amine (CID 143795795) is 2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-1,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-1,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-1,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-4-amine is Cc1cc(Cl)ccc1N1CCN(C2=NC(Nc3cccc(F)c3)C3=C(CCS3=O)N2)CC1.
What is the InChIKey of 2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-1,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is AIUSPNDFKVEKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5OS/c1-15-13-16(24)5-6-20(15)29-8-10-30(11-9-29)23-27-19-7-12-32(31)21(19)22(28-23)26-18-4-2-3-17(25)14-18/h2-6,13-14,22,26H,7-12H2,1H3,(H,27,28).
What are the key properties of 2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-1,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-1,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 474.01 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-1,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 143795795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).