4-[[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl-methylamino]methyl]-N-methylbenzamide

C23H29N5OS — CID 78829479

IUPAC4-[[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)CCc2nc(N)c3c4c(sc3n2)CC(C)CC4)cc1
InChIInChI=1S/C23H29N5OS/c1-14-4-9-17-18(12-14)30-23-20(17)21(24)26-19(27-23)10-11-28(3)13-15-5-7-16(8-6-15)22(29)25-2/h5-8,14H,4,9-13H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKeyFCMAVQBFTHPNCG-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.43
Rot. Bonds6

About 4-[[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl-methylamino]methyl]-N-methylbenzamide

4-[[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl-methylamino]methyl]-N-methylbenzamide (PubChem CID 78829479) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 4-[[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl-methylamino]methyl]-N-methylbenzamide
PubChem CID78829479
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name4-[[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)CCc2nc(N)c3c4c(sc3n2)CC(C)CC4)cc1
InChIInChI=1S/C23H29N5OS/c1-14-4-9-17-18(12-14)30-23-20(17)21(24)26-19(27-23)10-11-28(3)13-15-5-7-16(8-6-15)22(29)25-2/h5-8,14H,4,9-13H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKeyFCMAVQBFTHPNCG-UHFFFAOYSA-N
XLogP3.43
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl-methylamino]methyl]-N-methylbenzamide (CID 78829479) is 4-[[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)CCc2nc(N)c3c4c(sc3n2)CC(C)CC4)cc1.
What is the InChIKey of 4-[[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl-methylamino]methyl]-N-methylbenzamide?
The InChIKey is FCMAVQBFTHPNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-14-4-9-17-18(12-14)30-23-20(17)21(24)26-19(27-23)10-11-28(3)13-15-5-7-16(8-6-15)22(29)25-2/h5-8,14H,4,9-13H2,1-3H3,(H,25,29)(H2,24,26,27).
What are the key properties of 4-[[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl-methylamino]methyl]-N-methylbenzamide?
4-[[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl-methylamino]methyl]-N-methylbenzamide has a molecular weight of 423.59 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 78829479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).