[4-[5-[[5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)-3-pyridinyl]methyl acetate

C32H34N8O5S — CID 139381208

IUPAC[4-[5-[[5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CCN(C(C)O)C4)c(=O)n(C)c2)ccnc1-n1ncc2c3c(sc2c1=O)CCCC3
InChIInChI=1S/C32H34N8O5S/c1-18(41)38-10-11-39-21(16-38)13-28(36-39)35-26-12-20(15-37(3)31(26)43)22-8-9-33-30(25(22)17-45-19(2)42)40-32(44)29-24(14-34-40)23-6-4-5-7-27(23)46-29/h8-9,12-15,18,41H,4-7,10-11,16-17H2,1-3H3,(H,35,36)
InChIKeyCLOVAJCKDVUFSB-UHFFFAOYSA-N
MW642.74 g/mol
LogP3.24
Rot. Bonds7

About [4-[5-[[5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)-3-pyridinyl]methyl acetate

[4-[5-[[5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)-3-pyridinyl]methyl acetate (PubChem CID 139381208) has the molecular formula C32H34N8O5S and a molecular weight of 642.74 g/mol. Its IUPAC name is [4-[5-[[5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)-3-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[4-[5-[[5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)-3-pyridinyl]methyl acetate
PubChem CID139381208
Molecular FormulaC32H34N8O5S
Molecular Weight642.74 g/mol
Exact Mass642.24
IUPAC Name[4-[5-[[5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CCN(C(C)O)C4)c(=O)n(C)c2)ccnc1-n1ncc2c3c(sc2c1=O)CCCC3
InChIInChI=1S/C32H34N8O5S/c1-18(41)38-10-11-39-21(16-38)13-28(36-39)35-26-12-20(15-37(3)31(26)43)22-8-9-33-30(25(22)17-45-19(2)42)40-32(44)29-24(14-34-40)23-6-4-5-7-27(23)46-29/h8-9,12-15,18,41H,4-7,10-11,16-17H2,1-3H3,(H,35,36)
InChIKeyCLOVAJCKDVUFSB-UHFFFAOYSA-N
XLogP3.24
TPSA149.40 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.74
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze [4-[5-[[5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)-3-pyridinyl]methyl acetate 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-[5-[[5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)-3-pyridinyl]methyl acetate?
The IUPAC name of [4-[5-[[5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)-3-pyridinyl]methyl acetate (CID 139381208) is [4-[5-[[5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)-3-pyridinyl]methyl acetate.
What is the SMILES notation for [4-[5-[[5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)-3-pyridinyl]methyl acetate?
The canonical SMILES for [4-[5-[[5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)-3-pyridinyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CCN(C(C)O)C4)c(=O)n(C)c2)ccnc1-n1ncc2c3c(sc2c1=O)CCCC3.
What is the InChIKey of [4-[5-[[5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)-3-pyridinyl]methyl acetate?
The InChIKey is CLOVAJCKDVUFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O5S/c1-18(41)38-10-11-39-21(16-38)13-28(36-39)35-26-12-20(15-37(3)31(26)43)22-8-9-33-30(25(22)17-45-19(2)42)40-32(44)29-24(14-34-40)23-6-4-5-7-27(23)46-29/h8-9,12-15,18,41H,4-7,10-11,16-17H2,1-3H3,(H,35,36).
What are the key properties of [4-[5-[[5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)-3-pyridinyl]methyl acetate?
[4-[5-[[5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)-3-pyridinyl]methyl acetate has a molecular weight of 642.74 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[[5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)-3-pyridinyl]methyl acetate is sourced from PubChem (CID 139381208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).