(6R)-6-(2-methylbutan-2-yl)-N-[(E)-pyridin-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C21H25N5S — CID 7430901

IUPAC(6R)-6-(2-methylbutan-2-yl)-N-[(E)-pyridin-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4ccccn4)c3c2C1
InChIInChI=1S/C21H25N5S/c1-4-21(2,3)14-8-9-17-16(11-14)18-19(23-13-24-20(18)27-17)26-25-12-15-7-5-6-10-22-15/h5-7,10,12-14H,4,8-9,11H2,1-3H3,(H,23,24,26)/b25-12+/t14-/m1/s1
InChIKeyGDKLXWFRLSVLEU-KWRYHKOTSA-N
MW379.53 g/mol
LogP5.07
Rot. Bonds5

About (6R)-6-(2-methylbutan-2-yl)-N-[(E)-pyridin-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

(6R)-6-(2-methylbutan-2-yl)-N-[(E)-pyridin-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 7430901) has the molecular formula C21H25N5S and a molecular weight of 379.53 g/mol. Its IUPAC name is (6R)-6-(2-methylbutan-2-yl)-N-[(E)-pyridin-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name(6R)-6-(2-methylbutan-2-yl)-N-[(E)-pyridin-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID7430901
Molecular FormulaC21H25N5S
Molecular Weight379.53 g/mol
Exact Mass379.18
IUPAC Name(6R)-6-(2-methylbutan-2-yl)-N-[(E)-pyridin-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4ccccn4)c3c2C1
InChIInChI=1S/C21H25N5S/c1-4-21(2,3)14-8-9-17-16(11-14)18-19(23-13-24-20(18)27-17)26-25-12-15-7-5-6-10-22-15/h5-7,10,12-14H,4,8-9,11H2,1-3H3,(H,23,24,26)/b25-12+/t14-/m1/s1
InChIKeyGDKLXWFRLSVLEU-KWRYHKOTSA-N
XLogP5.07
TPSA63.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6R)-6-(2-methylbutan-2-yl)-N-[(E)-pyridin-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

(6R)-N-[(4-fluorophenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7317942
(6S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 41079795
N-[(3-methoxyphenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4603814
2-ethoxy-6-[(Z)-[[(6R)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 136919440
N-[(E)-(4-ethoxyphenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 6269431
6-(2-methylbutan-2-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 6161834
(6S)-6-(2-methylbutan-2-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 92879123
(6R)-6-(2-methylbutan-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 92879112
(6S)-6-(2-methylbutan-2-yl)-N-[(E)-1-(4-methylphenyl)ethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7474617
N-[1-(4-chlorophenyl)ethylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4289567
(6R)-6-(2-methylbutan-2-yl)-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1389235
(6S)-6-(2-methylbutan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 6984106

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(2-methylbutan-2-yl)-N-[(E)-pyridin-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of (6R)-6-(2-methylbutan-2-yl)-N-[(E)-pyridin-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 7430901) is (6R)-6-(2-methylbutan-2-yl)-N-[(E)-pyridin-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for (6R)-6-(2-methylbutan-2-yl)-N-[(E)-pyridin-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for (6R)-6-(2-methylbutan-2-yl)-N-[(E)-pyridin-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4ccccn4)c3c2C1.
What is the InChIKey of (6R)-6-(2-methylbutan-2-yl)-N-[(E)-pyridin-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is GDKLXWFRLSVLEU-KWRYHKOTSA-N. The full InChI is InChI=1S/C21H25N5S/c1-4-21(2,3)14-8-9-17-16(11-14)18-19(23-13-24-20(18)27-17)26-25-12-15-7-5-6-10-22-15/h5-7,10,12-14H,4,8-9,11H2,1-3H3,(H,23,24,26)/b25-12+/t14-/m1/s1.
What are the key properties of (6R)-6-(2-methylbutan-2-yl)-N-[(E)-pyridin-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
(6R)-6-(2-methylbutan-2-yl)-N-[(E)-pyridin-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 379.53 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(2-methylbutan-2-yl)-N-[(E)-pyridin-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 7430901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).