2-N-[4-[[2-(5-bromothiophen-2-yl)-2,3-dihydrothiophen-5-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine

C25H30BrN5S2 — CID 70997618

About 2-N-[4-[[2-(5-bromothiophen-2-yl)-2,3-dihydrothiophen-5-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine

2-N-[4-[[2-(5-bromothiophen-2-yl)-2,3-dihydrothiophen-5-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine (PubChem CID 70997618) has the molecular formula C25H30BrN5S2 and a molecular weight of 544.59 g/mol. Its IUPAC name is 2-N-[4-[[2-(5-bromothiophen-2-yl)-2,3-dihydrothiophen-5-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[[2-(5-bromothiophen-2-yl)-2,3-dihydrothiophen-5-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
• PubChem CID: 70997618
• Molecular Formula: C25H30BrN5S2
• Molecular Weight: 544.59 g/mol
• Exact Mass: 543.11
• IUPAC Name: 2-N-[4-[[2-(5-bromothiophen-2-yl)-2,3-dihydrothiophen-5-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
• SMILES: CN(C)c1nc(NC2CCC(NCC3=CCC(c4ccc(Br)s4)S3)CC2)nc2ccccc12
• InChI: InChI=1S/C25H30BrN5S2/c1-31(2)24-19-5-3-4-6-20(19)29-25(30-24)28-17-9-7-16(8-10-17)27-15-18-11-12-21(32-18)22-13-14-23(26)33-22/h3-6,11,13-14,16-17,21,27H,7-10,12,15H2,1-2H3,(H,28,29,30)
• InChIKey: FUOWSYOEAXZHEQ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 53.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[[2-(5-bromothiophen-2-yl)-2,3-dihydrothiophen-5-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?

The IUPAC name of 2-N-[4-[[2-(5-bromothiophen-2-yl)-2,3-dihydrothiophen-5-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine (CID 70997618) is 2-N-[4-[[2-(5-bromothiophen-2-yl)-2,3-dihydrothiophen-5-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine.

What is the SMILES notation for 2-N-[4-[[2-(5-bromothiophen-2-yl)-2,3-dihydrothiophen-5-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?

The canonical SMILES for 2-N-[4-[[2-(5-bromothiophen-2-yl)-2,3-dihydrothiophen-5-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine is CN(C)c1nc(NC2CCC(NCC3=CCC(c4ccc(Br)s4)S3)CC2)nc2ccccc12.

What is the InChIKey of 2-N-[4-[[2-(5-bromothiophen-2-yl)-2,3-dihydrothiophen-5-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?

The InChIKey is FUOWSYOEAXZHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN5S2/c1-31(2)24-19-5-3-4-6-20(19)29-25(30-24)28-17-9-7-16(8-10-17)27-15-18-11-12-21(32-18)22-13-14-23(26)33-22/h3-6,11,13-14,16-17,21,27H,7-10,12,15H2,1-2H3,(H,28,29,30).

What are the key properties of 2-N-[4-[[2-(5-bromothiophen-2-yl)-2,3-dihydrothiophen-5-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?

2-N-[4-[[2-(5-bromothiophen-2-yl)-2,3-dihydrothiophen-5-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine has a molecular weight of 544.59 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[[2-(5-bromothiophen-2-yl)-2,3-dihydrothiophen-5-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine is sourced from PubChem (CID 70997618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).