N-(3-bromophenyl)-7-[2-(2-morpholin-4-ylethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

About N-(3-bromophenyl)-7-[2-(2-morpholin-4-ylethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-(3-bromophenyl)-7-[2-(2-morpholin-4-ylethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 58774559) has the molecular formula C24H30BrN5OS and a molecular weight of 516.51 g/mol. Its IUPAC name is N-(3-bromophenyl)-7-[2-(2-morpholin-4-ylethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name	N-(3-bromophenyl)-7-[2-(2-morpholin-4-ylethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID	58774559
Molecular Formula	C24H30BrN5OS
Molecular Weight	516.51 g/mol
Exact Mass	515.14
IUPAC Name	N-(3-bromophenyl)-7-[2-(2-morpholin-4-ylethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILES	Brc1cccc(Nc2ncnc3sc4c(c23)CCC(CCNCCN2CCOCC2)C4)c1
InChI	InChI=1S/C24H30BrN5OS/c25-18-2-1-3-19(15-18)29-23-22-20-5-4-17(14-21(20)32-24(22)28-16-27-23)6-7-26-8-9-30-10-12-31-13-11-30/h1-3,15-17,26H,4-14H2,(H,27,28,29)
InChIKey	IWZSZZACBBCUTE-UHFFFAOYSA-N
XLogP	4.61
TPSA	62.31 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-7-[2-(2-morpholin-4-ylethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-(3-bromophenyl)-7-[2-(2-morpholin-4-ylethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 58774559) is N-(3-bromophenyl)-7-[2-(2-morpholin-4-ylethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-(3-bromophenyl)-7-[2-(2-morpholin-4-ylethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-(3-bromophenyl)-7-[2-(2-morpholin-4-ylethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Brc1cccc(Nc2ncnc3sc4c(c23)CCC(CCNCCN2CCOCC2)C4)c1.

What is the InChIKey of N-(3-bromophenyl)-7-[2-(2-morpholin-4-ylethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The InChIKey is IWZSZZACBBCUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN5OS/c25-18-2-1-3-19(15-18)29-23-22-20-5-4-17(14-21(20)32-24(22)28-16-27-23)6-7-26-8-9-30-10-12-31-13-11-30/h1-3,15-17,26H,4-14H2,(H,27,28,29).

What are the key properties of N-(3-bromophenyl)-7-[2-(2-morpholin-4-ylethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

N-(3-bromophenyl)-7-[2-(2-morpholin-4-ylethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 516.51 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-7-[2-(2-morpholin-4-ylethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58774559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).