2-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C23H23ClFN5OS — CID 25264880

IUPAC2-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESC[C@H]1CN(c2ccc(Cl)cc2)CCN1c1nc2c(c(Nc3cccc(F)c3)n1)S(=O)CC2
InChIInChI=1S/C23H23ClFN5OS/c1-15-14-29(19-7-5-16(24)6-8-19)10-11-30(15)23-27-20-9-12-32(31)21(20)22(28-23)26-18-4-2-3-17(25)13-18/h2-8,13,15H,9-12,14H2,1H3,(H,26,27,28)/t15-,32?/m0/s1
InChIKeyRMBQRBGNSONSKE-LWZSXFIESA-N
MW471.99 g/mol
LogP4.39
Rot. Bonds4

About 2-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 25264880) has the molecular formula C23H23ClFN5OS and a molecular weight of 471.99 g/mol. Its IUPAC name is 2-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID25264880
Molecular FormulaC23H23ClFN5OS
Molecular Weight471.99 g/mol
Exact Mass471.13
IUPAC Name2-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESC[C@H]1CN(c2ccc(Cl)cc2)CCN1c1nc2c(c(Nc3cccc(F)c3)n1)S(=O)CC2
InChIInChI=1S/C23H23ClFN5OS/c1-15-14-29(19-7-5-16(24)6-8-19)10-11-30(15)23-27-20-9-12-32(31)21(20)22(28-23)26-18-4-2-3-17(25)13-18/h2-8,13,15H,9-12,14H2,1H3,(H,26,27,28)/t15-,32?/m0/s1
InChIKeyRMBQRBGNSONSKE-LWZSXFIESA-N
XLogP4.39
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 25264880) is 2-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is C[C@H]1CN(c2ccc(Cl)cc2)CCN1c1nc2c(c(Nc3cccc(F)c3)n1)S(=O)CC2.
What is the InChIKey of 2-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is RMBQRBGNSONSKE-LWZSXFIESA-N. The full InChI is InChI=1S/C23H23ClFN5OS/c1-15-14-29(19-7-5-16(24)6-8-19)10-11-30(15)23-27-20-9-12-32(31)21(20)22(28-23)26-18-4-2-3-17(25)13-18/h2-8,13,15H,9-12,14H2,1H3,(H,26,27,28)/t15-,32?/m0/s1.
What are the key properties of 2-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 471.99 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 25264880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).