N-(3-chloro-4-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C22H24ClFN4S — CID 58774548

IUPACN-(3-chloro-4-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESFc1ccc(Nc2ncnc3sc4c(c23)CCC(CCN2CCCC2)C4)cc1Cl
InChIInChI=1S/C22H24ClFN4S/c23-17-12-15(4-6-18(17)24)27-21-20-16-5-3-14(7-10-28-8-1-2-9-28)11-19(16)29-22(20)26-13-25-21/h4,6,12-14H,1-3,5,7-11H2,(H,25,26,27)
InChIKeyWZAACXLVBVJDLV-UHFFFAOYSA-N
MW430.98 g/mol
LogP5.82
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-(3-chloro-4-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 58774548) has the molecular formula C22H24ClFN4S and a molecular weight of 430.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID58774548
Molecular FormulaC22H24ClFN4S
Molecular Weight430.98 g/mol
Exact Mass430.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESFc1ccc(Nc2ncnc3sc4c(c23)CCC(CCN2CCCC2)C4)cc1Cl
InChIInChI=1S/C22H24ClFN4S/c23-17-12-15(4-6-18(17)24)27-21-20-16-5-3-14(7-10-28-8-1-2-9-28)11-19(16)29-22(20)26-13-25-21/h4,6,12-14H,1-3,5,7-11H2,(H,25,26,27)
InChIKeyWZAACXLVBVJDLV-UHFFFAOYSA-N
XLogP5.82
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-chloro-4-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

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
2-[[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl-methylamino]ethanol
CID 142993786
[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone
CID 58774614
N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;methyl 1-[(E)-4-oxopent-2-enyl]piperidine-4-carboxylate
CID 143775786
(E)-4-(3-azabicyclo[5.2.0]nonan-3-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 70915393
1-[4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N-methylpiperidine-3-carboxamide
CID 123729844
N'-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethyl]-N-methylethane-1,2-diamine
CID 142993781
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(4-cyclopentylpiperazin-1-yl)but-2-en-1-one
CID 123872766
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
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylpiperidin-1-yl)but-2-en-1-one
CID 66877451
(7R)-N-(3-chloro-4-fluorophenyl)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2466335
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-hydroxypent-2-en-1-one
CID 66900147

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 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) is N-(3-chloro-4-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Fc1ccc(Nc2ncnc3sc4c(c23)CCC(CCN2CCCC2)C4)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WZAACXLVBVJDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4S/c23-17-12-15(4-6-18(17)24)27-21-20-16-5-3-14(7-10-28-8-1-2-9-28)11-19(16)29-22(20)26-13-25-21/h4,6,12-14H,1-3,5,7-11H2,(H,25,26,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 430.98 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58774548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).