[4-[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone

C25H30N6O2S — CID 41023542

IUPAC[4-[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone
SMILESC[C@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4CCN(C(=O)N5CCOCC5)CC4)c23)C1
InChIInChI=1S/C25H30N6O2S/c1-17-4-5-19-20(15-17)34-24-21(19)23(27-22(28-24)18-3-2-6-26-16-18)29-7-9-30(10-8-29)25(32)31-11-13-33-14-12-31/h2-3,6,16-17H,4-5,7-15H2,1H3/t17-/m0/s1
InChIKeyGOKVILKNPCTZSG-KRWDZBQOSA-N
MW478.62 g/mol
LogP3.45
Rot. Bonds2

About [4-[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone

[4-[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone (PubChem CID 41023542) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is [4-[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone
PubChem CID41023542
Molecular FormulaC25H30N6O2S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC Name[4-[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone
SMILESC[C@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4CCN(C(=O)N5CCOCC5)CC4)c23)C1
InChIInChI=1S/C25H30N6O2S/c1-17-4-5-19-20(15-17)34-24-21(19)23(27-22(28-24)18-3-2-6-26-16-18)29-7-9-30(10-8-29)25(32)31-11-13-33-14-12-31/h2-3,6,16-17H,4-5,7-15H2,1H3/t17-/m0/s1
InChIKeyGOKVILKNPCTZSG-KRWDZBQOSA-N
XLogP3.45
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone (CID 41023542) is [4-[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone is C[C@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4CCN(C(=O)N5CCOCC5)CC4)c23)C1.
What is the InChIKey of [4-[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is GOKVILKNPCTZSG-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-17-4-5-19-20(15-17)34-24-21(19)23(27-22(28-24)18-3-2-6-26-16-18)29-7-9-30(10-8-29)25(32)31-11-13-33-14-12-31/h2-3,6,16-17H,4-5,7-15H2,1H3/t17-/m0/s1.
What are the key properties of [4-[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone?
[4-[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 478.62 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 41023542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).