(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

C22H24ClFN4OS — CID 2466335

IUPAC(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
SMILESC[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIInChI=1S/C22H24ClFN4OS/c1-13-2-4-15-18(10-13)30-22-20(15)21(25-14-3-5-17(24)16(23)11-14)26-19(27-22)12-28-6-8-29-9-7-28/h3,5,11,13H,2,4,6-10,12H2,1H3,(H,25,26,27)/t13-/m1/s1
InChIKeyVCTGSGFPDZJRFC-CYBMUJFWSA-N
MW446.98 g/mol
LogP5.18
Rot. Bonds4

About (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

(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 (PubChem CID 2466335) has the molecular formula C22H24ClFN4OS and a molecular weight of 446.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2466335
Molecular FormulaC22H24ClFN4OS
Molecular Weight446.98 g/mol
Exact Mass446.13
IUPAC Name(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
SMILESC[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIInChI=1S/C22H24ClFN4OS/c1-13-2-4-15-18(10-13)30-22-20(15)21(25-14-3-5-17(24)16(23)11-14)26-19(27-22)12-28-6-8-29-9-7-28/h3,5,11,13H,2,4,6-10,12H2,1H3,(H,25,26,27)/t13-/m1/s1
InChIKeyVCTGSGFPDZJRFC-CYBMUJFWSA-N
XLogP5.18
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(7S)-N-(4-methoxyphenyl)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2686304
(7R)-7-methyl-N-(2-morpholin-4-ylethyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9282510
4-[[(7R)-4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2470546
(7S)-7-methyl-2-(morpholin-4-ylmethyl)-N-phenylmethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9108949
4-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 9282842
(2R)-1-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol
CID 9310901
N-(2-chloro-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2456188
(7R)-7-methyl-2-(morpholin-4-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9211877
(7R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 129419375
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2620669
N,N-dimethyl-2-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 9339825
N-(3,4-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2686604

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Nc4ccc(F)c(Cl)c4)c23)C1.
What is the InChIKey of (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?
The InChIKey is VCTGSGFPDZJRFC-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H24ClFN4OS/c1-13-2-4-15-18(10-13)30-22-20(15)21(25-14-3-5-17(24)16(23)11-14)26-19(27-22)12-28-6-8-29-9-7-28/h3,5,11,13H,2,4,6-10,12H2,1H3,(H,25,26,27)/t13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.98 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2466335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).