N-[(1R)-1-(1-adamantyl)ethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C27H38N4OS — CID 32734405

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H38N4OS/c1-17(27-13-18-10-19(14-27)12-20(11-18)15-27)28-25-24-21-4-2-3-5-22(21)33-26(24)30-23(29-25)16-31-6-8-32-9-7-31/h17-20H,2-16H2,1H3,(H,28,29,30)/t17-,18?,19?,20?,27?/m1/s1
InChIKeyCKEFGUPIOKNMHX-IHAPDJFTSA-N
MW466.70 g/mol
LogP5.42
Rot. Bonds5

About N-[(1R)-1-(1-adamantyl)ethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[(1R)-1-(1-adamantyl)ethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 32734405) has the molecular formula C27H38N4OS and a molecular weight of 466.70 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID32734405
Molecular FormulaC27H38N4OS
Molecular Weight466.70 g/mol
Exact Mass466.28
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H38N4OS/c1-17(27-13-18-10-19(14-27)12-20(11-18)15-27)28-25-24-21-4-2-3-5-22(21)33-26(24)30-23(29-25)16-31-6-8-32-9-7-31/h17-20H,2-16H2,1H3,(H,28,29,30)/t17-,18?,19?,20?,27?/m1/s1
InChIKeyCKEFGUPIOKNMHX-IHAPDJFTSA-N
XLogP5.42
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.70
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-(1-adamantyl)ethyl]-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

N-[1-(4-methylmorpholin-2-yl)ethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133386359
N-[(2S)-1-methoxypropan-2-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 9311367
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
N-(2-methyl-2-methylsulfanylpropyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133327361
[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine
CID 16773878
N-(2-methylbutan-2-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 8565367
N-[(4-methoxyoxan-4-yl)methyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133400037
N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133378161
N-[2-(4-ethylpiperazin-1-yl)propyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 60505676
4-[[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol
CID 133299479
N-[(4-methylphenyl)methyl]-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 2685915
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133272574

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 32734405) is N-[(1R)-1-(1-adamantyl)ethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is C[C@@H](Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CKEFGUPIOKNMHX-IHAPDJFTSA-N. The full InChI is InChI=1S/C27H38N4OS/c1-17(27-13-18-10-19(14-27)12-20(11-18)15-27)28-25-24-21-4-2-3-5-22(21)33-26(24)30-23(29-25)16-31-6-8-32-9-7-31/h17-20H,2-16H2,1H3,(H,28,29,30)/t17-,18?,19?,20?,27?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[(1R)-1-(1-adamantyl)ethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 466.70 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 32734405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).