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

C22H24ClFN4S — CID 58774587

IUPACN-(3-chloro-2-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESFc1c(Cl)cccc1Nc1ncnc2sc3c(c12)CCC(CCN1CCCC1)C3
InChIInChI=1S/C22H24ClFN4S/c23-16-4-3-5-17(20(16)24)27-21-19-15-7-6-14(8-11-28-9-1-2-10-28)12-18(15)29-22(19)26-13-25-21/h3-5,13-14H,1-2,6-12H2,(H,25,26,27)
InChIKeyQEHIESPOMCVPJJ-UHFFFAOYSA-N
MW430.98 g/mol
LogP5.82
Rot. Bonds5

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

N-(3-chloro-2-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 58774587) has the molecular formula C22H24ClFN4S and a molecular weight of 430.98 g/mol. Its IUPAC name is N-(3-chloro-2-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-2-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID58774587
Molecular FormulaC22H24ClFN4S
Molecular Weight430.98 g/mol
Exact Mass430.14
IUPAC NameN-(3-chloro-2-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESFc1c(Cl)cccc1Nc1ncnc2sc3c(c12)CCC(CCN1CCCC1)C3
InChIInChI=1S/C22H24ClFN4S/c23-16-4-3-5-17(20(16)24)27-21-19-15-7-6-14(8-11-28-9-1-2-10-28)12-18(15)29-22(19)26-13-25-21/h3-5,13-14H,1-2,6-12H2,(H,25,26,27)
InChIKeyQEHIESPOMCVPJJ-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-2-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-4-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 58774548
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
2-[[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl-methylamino]ethanol
CID 142993786
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
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
N-(1-benzylindazol-5-yl)-7-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 58774543
N-(2-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21010544
N-(4-chloro-2-fluorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 155553572
[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
ethyl (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 134598846
N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 911634
3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol
CID 2792376

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-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-2-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 58774587) is N-(3-chloro-2-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-2-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-2-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Fc1c(Cl)cccc1Nc1ncnc2sc3c(c12)CCC(CCN1CCCC1)C3.
What is the InChIKey of N-(3-chloro-2-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QEHIESPOMCVPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4S/c23-16-4-3-5-17(20(16)24)27-21-19-15-7-6-14(8-11-28-9-1-2-10-28)12-18(15)29-22(19)26-13-25-21/h3-5,13-14H,1-2,6-12H2,(H,25,26,27).
What are the key properties of N-(3-chloro-2-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-(3-chloro-2-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-2-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58774587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).