4-[[4-[ethyl(methyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide

C20H29N5OS — CID 78145607

IUPAC4-[[4-[ethyl(methyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(C)C1CCC(Nc2ncnc3sc4c(c23)CC(C(N)=O)CC4)CC1
InChIInChI=1S/C20H29N5OS/c1-3-25(2)14-7-5-13(6-8-14)24-19-17-15-10-12(18(21)26)4-9-16(15)27-20(17)23-11-22-19/h11-14H,3-10H2,1-2H3,(H2,21,26)(H,22,23,24)
InChIKeyZJVIQGABDXGLIG-UHFFFAOYSA-N
MW387.55 g/mol
LogP2.96
Rot. Bonds5

About 4-[[4-[ethyl(methyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide

4-[[4-[ethyl(methyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 78145607) has the molecular formula C20H29N5OS and a molecular weight of 387.55 g/mol. Its IUPAC name is 4-[[4-[ethyl(methyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[[4-[ethyl(methyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID78145607
Molecular FormulaC20H29N5OS
Molecular Weight387.55 g/mol
Exact Mass387.21
IUPAC Name4-[[4-[ethyl(methyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(C)C1CCC(Nc2ncnc3sc4c(c23)CC(C(N)=O)CC4)CC1
InChIInChI=1S/C20H29N5OS/c1-3-25(2)14-7-5-13(6-8-14)24-19-17-15-10-12(18(21)26)4-9-16(15)27-20(17)23-11-22-19/h11-14H,3-10H2,1-2H3,(H2,21,26)(H,22,23,24)
InChIKeyZJVIQGABDXGLIG-UHFFFAOYSA-N
XLogP2.96
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[ethyl(methyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[[4-[ethyl(methyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (CID 78145607) is 4-[[4-[ethyl(methyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[[4-[ethyl(methyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[[4-[ethyl(methyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is CCN(C)C1CCC(Nc2ncnc3sc4c(c23)CC(C(N)=O)CC4)CC1.
What is the InChIKey of 4-[[4-[ethyl(methyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZJVIQGABDXGLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS/c1-3-25(2)14-7-5-13(6-8-14)24-19-17-15-10-12(18(21)26)4-9-16(15)27-20(17)23-11-22-19/h11-14H,3-10H2,1-2H3,(H2,21,26)(H,22,23,24).
What are the key properties of 4-[[4-[ethyl(methyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
4-[[4-[ethyl(methyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 387.55 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[ethyl(methyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 78145607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).