N-[2-(4-ethylpiperazin-1-yl)propyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C24H38N6OS — CID 60505676

IUPACN-[2-(4-ethylpiperazin-1-yl)propyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCCN1CCN(C(C)CNc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C24H38N6OS/c1-3-28-8-10-30(11-9-28)18(2)16-25-23-22-19-6-4-5-7-20(19)32-24(22)27-21(26-23)17-29-12-14-31-15-13-29/h18H,3-17H2,1-2H3,(H,25,26,27)
InChIKeyVCOOQODAUWRNEP-UHFFFAOYSA-N
MW458.68 g/mol
LogP2.84
Rot. Bonds7

About N-[2-(4-ethylpiperazin-1-yl)propyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[2-(4-ethylpiperazin-1-yl)propyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 60505676) has the molecular formula C24H38N6OS and a molecular weight of 458.68 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)propyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(4-ethylpiperazin-1-yl)propyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID60505676
Molecular FormulaC24H38N6OS
Molecular Weight458.68 g/mol
Exact Mass458.28
IUPAC NameN-[2-(4-ethylpiperazin-1-yl)propyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCCN1CCN(C(C)CNc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C24H38N6OS/c1-3-28-8-10-30(11-9-28)18(2)16-25-23-22-19-6-4-5-7-20(19)32-24(22)27-21(26-23)17-29-12-14-31-15-13-29/h18H,3-17H2,1-2H3,(H,25,26,27)
InChIKeyVCOOQODAUWRNEP-UHFFFAOYSA-N
XLogP2.84
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.68
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-(4-ethylpiperazin-1-yl)propyl]-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-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55470199
N-(2-methyl-2-methylsulfanylpropyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133327361
1-[4-[2-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]ethanone
CID 60503135
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
[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-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
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
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-[(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
N-[(4-methoxyphenyl)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 2395820
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazin-1-yl)propyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 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) is N-[2-(4-ethylpiperazin-1-yl)propyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)propyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)propyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CCN1CCN(C(C)CNc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)propyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VCOOQODAUWRNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6OS/c1-3-28-8-10-30(11-9-28)18(2)16-25-23-22-19-6-4-5-7-20(19)32-24(22)27-21(26-23)17-29-12-14-31-15-13-29/h18H,3-17H2,1-2H3,(H,25,26,27).
What are the key properties of N-[2-(4-ethylpiperazin-1-yl)propyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[2-(4-ethylpiperazin-1-yl)propyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 458.68 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylpiperazin-1-yl)propyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 60505676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).