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

C23H30N6O2S — CID 118916529

IUPAC4-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
SMILESNc1nc(N(c2ncco2)C2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C23H30N6O2S/c24-22-26-20(19-17-3-1-2-4-18(17)32-21(19)27-22)29(23-25-9-12-31-23)16-7-5-15(6-8-16)28-10-13-30-14-11-28/h9,12,15-16H,1-8,10-11,13-14H2,(H2,24,26,27)
InChIKeyUCJOGFVADYNTHN-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.92
Rot. Bonds4

About 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

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 (PubChem CID 118916529) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID118916529
Molecular FormulaC23H30N6O2S
Molecular Weight454.60 g/mol
Exact Mass454.22
IUPAC Name4-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
SMILESNc1nc(N(c2ncco2)C2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C23H30N6O2S/c24-22-26-20(19-17-3-1-2-4-18(17)32-21(19)27-22)29(23-25-9-12-31-23)16-7-5-15(6-8-16)28-10-13-30-14-11-28/h9,12,15-16H,1-8,10-11,13-14H2,(H2,24,26,27)
InChIKeyUCJOGFVADYNTHN-UHFFFAOYSA-N
XLogP3.92
TPSA93.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc(N(c2ncco2)C2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 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?
The InChIKey is UCJOGFVADYNTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2S/c24-22-26-20(19-17-3-1-2-4-18(17)32-21(19)27-22)29(23-25-9-12-31-23)16-7-5-15(6-8-16)28-10-13-30-14-11-28/h9,12,15-16H,1-8,10-11,13-14H2,(H2,24,26,27).
What are the key properties of 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?
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 has a molecular weight of 454.60 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118916529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).