2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine

C23H31N7OS — CID 90271810

IUPAC2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine
SMILESc1c[nH]c(Nc2nc(NC3CCC(N4CCOCC4)CC3)c3c4c(sc3n2)CCCC4)n1
InChIInChI=1S/C23H31N7OS/c1-2-4-18-17(3-1)19-20(27-23(28-21(19)32-18)29-22-24-9-10-25-22)26-15-5-7-16(8-6-15)30-11-13-31-14-12-30/h9-10,15-16H,1-8,11-14H2,(H3,24,25,26,27,28,29)
InChIKeySLXYOZVMMAMCIE-UHFFFAOYSA-N
MW453.62 g/mol
LogP4.09
Rot. Bonds5

About 2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine

2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 90271810) has the molecular formula C23H31N7OS and a molecular weight of 453.62 g/mol. Its IUPAC name is 2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID90271810
Molecular FormulaC23H31N7OS
Molecular Weight453.62 g/mol
Exact Mass453.23
IUPAC Name2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine
SMILESc1c[nH]c(Nc2nc(NC3CCC(N4CCOCC4)CC3)c3c4c(sc3n2)CCCC4)n1
InChIInChI=1S/C23H31N7OS/c1-2-4-18-17(3-1)19-20(27-23(28-21(19)32-18)29-22-24-9-10-25-22)26-15-5-7-16(8-6-15)30-11-13-31-14-12-30/h9-10,15-16H,1-8,11-14H2,(H3,24,25,26,27,28,29)
InChIKeySLXYOZVMMAMCIE-UHFFFAOYSA-N
XLogP4.09
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.62
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

12-N-(4-morpholin-4-ylcyclohexyl)-10-N-(1H-pyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine
CID 90287206
3-N-(4-morpholin-4-ylcyclohexyl)-5-N-(1,2-thiazol-4-yl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3,5-diamine
CID 90275893
2-[2-[4-[[12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]amino]pyrazol-1-yl]ethoxy]ethanol
CID 90287236
12-(4-morpholin-4-ylcyclohexyl)oxy-N-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine
CID 86344702
N-cyclopropyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2442359
12-(4-morpholin-4-ylcyclohexyl)oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine
CID 86342648
2-chloro-N-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 90287286
[(3S)-12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol
CID 86695264
4-N-(4-morpholin-4-ylcyclohexyl)-4-N-(1,3-oxazol-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine
CID 118916529
4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylmethyl)cyclohexyl]morpholine
CID 149271926
2-(morpholin-4-ylmethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 17487734
(5R)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)azepan-2-one
CID 125420235

Frequently Asked Questions

What is the IUPAC name of 2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine (CID 90271810) is 2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine is c1c[nH]c(Nc2nc(NC3CCC(N4CCOCC4)CC3)c3c4c(sc3n2)CCCC4)n1.
What is the InChIKey of 2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is SLXYOZVMMAMCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7OS/c1-2-4-18-17(3-1)19-20(27-23(28-21(19)32-18)29-22-24-9-10-25-22)26-15-5-7-16(8-6-15)30-11-13-31-14-12-30/h9-10,15-16H,1-8,11-14H2,(H3,24,25,26,27,28,29).
What are the key properties of 2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine?
2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 453.62 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 90271810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).