N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C26H27Cl2N7OS — CID 67600998

About N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 67600998) has the molecular formula C26H27Cl2N7OS and a molecular weight of 556.52 g/mol. Its IUPAC name is N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 67600998
• Molecular Formula: C26H27Cl2N7OS
• Molecular Weight: 556.52 g/mol
• Exact Mass: 555.14
• IUPAC Name: N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• SMILES: CC[C@H](Nc1nc(N2CCN(c3ccc(Cl)cc3)CC2)nc2c1S(=O)CC2)c1nc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C26H27Cl2N7OS/c1-2-19(24-30-20-8-5-17(28)15-22(20)31-24)29-25-23-21(9-14-37(23)36)32-26(33-25)35-12-10-34(11-13-35)18-6-3-16(27)4-7-18/h3-8,15,19H,2,9-14H2,1H3,(H,30,31)(H,29,32,33)/t19-,37?/m0/s1
• InChIKey: SZLMQDICXUCVTK-VROGFACISA-N
• XLogP: 5.21
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.52
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 67600998) is N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is CC[C@H](Nc1nc(N2CCN(c3ccc(Cl)cc3)CC2)nc2c1S(=O)CC2)c1nc2ccc(Cl)cc2[nH]1.

What is the InChIKey of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The InChIKey is SZLMQDICXUCVTK-VROGFACISA-N. The full InChI is InChI=1S/C26H27Cl2N7OS/c1-2-19(24-30-20-8-5-17(28)15-22(20)31-24)29-25-23-21(9-14-37(23)36)32-26(33-25)35-12-10-34(11-13-35)18-6-3-16(27)4-7-18/h3-8,15,19H,2,9-14H2,1H3,(H,30,31)(H,29,32,33)/t19-,37?/m0/s1.

What are the key properties of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 556.52 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 67600998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).