N-(3-bromophenyl)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C23H28BrN5S — CID 58774563

IUPACN-(3-bromophenyl)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCN(C)[C@@H]1CCN(CC2CCc3c(sc4ncnc(Nc5cccc(Br)c5)c34)C2)C1
InChIInChI=1S/C23H28BrN5S/c1-28(2)18-8-9-29(13-18)12-15-6-7-19-20(10-15)30-23-21(19)22(25-14-26-23)27-17-5-3-4-16(24)11-17/h3-5,11,14-15,18H,6-10,12-13H2,1-2H3,(H,25,26,27)/t15?,18-/m1/s1
InChIKeyOJRJVUKVOAPFEI-KPMSDPLLSA-N
MW486.48 g/mol
LogP4.94
Rot. Bonds5

About N-(3-bromophenyl)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-(3-bromophenyl)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 58774563) has the molecular formula C23H28BrN5S and a molecular weight of 486.48 g/mol. Its IUPAC name is N-(3-bromophenyl)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID58774563
Molecular FormulaC23H28BrN5S
Molecular Weight486.48 g/mol
Exact Mass485.12
IUPAC NameN-(3-bromophenyl)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCN(C)[C@@H]1CCN(CC2CCc3c(sc4ncnc(Nc5cccc(Br)c5)c34)C2)C1
InChIInChI=1S/C23H28BrN5S/c1-28(2)18-8-9-29(13-18)12-15-6-7-19-20(10-15)30-23-21(19)22(25-14-26-23)27-17-5-3-4-16(24)11-17/h3-5,11,14-15,18H,6-10,12-13H2,1-2H3,(H,25,26,27)/t15?,18-/m1/s1
InChIKeyOJRJVUKVOAPFEI-KPMSDPLLSA-N
XLogP4.94
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-bromophenyl)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

[4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 58774572
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
[4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone
CID 142993746
3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 1412534
3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol
CID 2792376
7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 20999340
(7S)-7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1412544
7-[[(4-methoxyphenyl)sulfanylamino]methyl]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 142993771
N-(3-chloro-4-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 58774548
N-(3-chloro-2-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 58774587
N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635802
2-[[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl-methylamino]ethanol
CID 142993786

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(3-bromophenyl)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 58774563) is N-(3-bromophenyl)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CN(C)[C@@H]1CCN(CC2CCc3c(sc4ncnc(Nc5cccc(Br)c5)c34)C2)C1.
What is the InChIKey of N-(3-bromophenyl)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is OJRJVUKVOAPFEI-KPMSDPLLSA-N. The full InChI is InChI=1S/C23H28BrN5S/c1-28(2)18-8-9-29(13-18)12-15-6-7-19-20(10-15)30-23-21(19)22(25-14-26-23)27-17-5-3-4-16(24)11-17/h3-5,11,14-15,18H,6-10,12-13H2,1-2H3,(H,25,26,27)/t15?,18-/m1/s1.
What are the key properties of N-(3-bromophenyl)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-(3-bromophenyl)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 486.48 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58774563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).