[1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

C23H33N5OS — CID 78828101

IUPAC[1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCC1CCc2c(sc3nc(CCN4CCC(C(=O)N5CCCC5)CC4)nc(N)c23)C1
InChIInChI=1S/C23H33N5OS/c1-15-4-5-17-18(14-15)30-22-20(17)21(24)25-19(26-22)8-13-27-11-6-16(7-12-27)23(29)28-9-2-3-10-28/h15-16H,2-14H2,1H3,(H2,24,25,26)
InChIKeyQBAQQXFYTHPWQN-UHFFFAOYSA-N
MW427.62 g/mol
LogP3.28
Rot. Bonds4

About [1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 78828101) has the molecular formula C23H33N5OS and a molecular weight of 427.62 g/mol. Its IUPAC name is [1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID78828101
Molecular FormulaC23H33N5OS
Molecular Weight427.62 g/mol
Exact Mass427.24
IUPAC Name[1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCC1CCc2c(sc3nc(CCN4CCC(C(=O)N5CCCC5)CC4)nc(N)c23)C1
InChIInChI=1S/C23H33N5OS/c1-15-4-5-17-18(14-15)30-22-20(17)21(24)25-19(26-22)8-13-27-11-6-16(7-12-27)23(29)28-9-2-3-10-28/h15-16H,2-14H2,1H3,(H2,24,25,26)
InChIKeyQBAQQXFYTHPWQN-UHFFFAOYSA-N
XLogP3.28
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 78828101) is [1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is CC1CCc2c(sc3nc(CCN4CCC(C(=O)N5CCCC5)CC4)nc(N)c23)C1.
What is the InChIKey of [1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is QBAQQXFYTHPWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5OS/c1-15-4-5-17-18(14-15)30-22-20(17)21(24)25-19(26-22)8-13-27-11-6-16(7-12-27)23(29)28-9-2-3-10-28/h15-16H,2-14H2,1H3,(H2,24,25,26).
What are the key properties of [1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 427.62 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 78828101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).