2-N-[3-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine

C25H29N5S — CID 11281874

IUPAC2-N-[3-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
SMILESCN(C)c1nc(NC2CCCC(NCc3csc4ccccc34)C2)nc2ccccc12
InChIInChI=1S/C25H29N5S/c1-30(2)24-21-11-3-5-12-22(21)28-25(29-24)27-19-9-7-8-18(14-19)26-15-17-16-31-23-13-6-4-10-20(17)23/h3-6,10-13,16,18-19,26H,7-9,14-15H2,1-2H3,(H,27,28,29)
InChIKeySXFKMJVBBGCJNC-UHFFFAOYSA-N
MW431.61 g/mol
LogP5.42
Rot. Bonds6

About 2-N-[3-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine

2-N-[3-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine (PubChem CID 11281874) has the molecular formula C25H29N5S and a molecular weight of 431.61 g/mol. Its IUPAC name is 2-N-[3-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
PubChem CID11281874
Molecular FormulaC25H29N5S
Molecular Weight431.61 g/mol
Exact Mass431.21
IUPAC Name2-N-[3-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
SMILESCN(C)c1nc(NC2CCCC(NCc3csc4ccccc34)C2)nc2ccccc12
InChIInChI=1S/C25H29N5S/c1-30(2)24-21-11-3-5-12-22(21)28-25(29-24)27-19-9-7-8-18(14-19)26-15-17-16-31-23-13-6-4-10-20(17)23/h3-6,10-13,16,18-19,26H,7-9,14-15H2,1-2H3,(H,27,28,29)
InChIKeySXFKMJVBBGCJNC-UHFFFAOYSA-N
XLogP5.42
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.61
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?
The IUPAC name of 2-N-[3-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine (CID 11281874) is 2-N-[3-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[3-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?
The canonical SMILES for 2-N-[3-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine is CN(C)c1nc(NC2CCCC(NCc3csc4ccccc34)C2)nc2ccccc12.
What is the InChIKey of 2-N-[3-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?
The InChIKey is SXFKMJVBBGCJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5S/c1-30(2)24-21-11-3-5-12-22(21)28-25(29-24)27-19-9-7-8-18(14-19)26-15-17-16-31-23-13-6-4-10-20(17)23/h3-6,10-13,16,18-19,26H,7-9,14-15H2,1-2H3,(H,27,28,29).
What are the key properties of 2-N-[3-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?
2-N-[3-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine has a molecular weight of 431.61 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine is sourced from PubChem (CID 11281874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).