methyl N-[2-[2-[2-[6-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethyl]morpholin-2-yl]prop-2-enyl]anilino]-2-oxoethyl]carbamate

C25H31N7O4S — CID 123159606

About methyl N-[2-[2-[2-[6-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethyl]morpholin-2-yl]prop-2-enyl]anilino]-2-oxoethyl]carbamate

methyl N-[2-[2-[2-[6-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethyl]morpholin-2-yl]prop-2-enyl]anilino]-2-oxoethyl]carbamate (PubChem CID 123159606) has the molecular formula C25H31N7O4S and a molecular weight of 525.64 g/mol. Its IUPAC name is methyl N-[2-[2-[2-[6-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethyl]morpholin-2-yl]prop-2-enyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[2-[6-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethyl]morpholin-2-yl]prop-2-enyl]anilino]-2-oxoethyl]carbamate
• PubChem CID: 123159606
• Molecular Formula: C25H31N7O4S
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.22
• IUPAC Name: methyl N-[2-[2-[2-[6-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethyl]morpholin-2-yl]prop-2-enyl]anilino]-2-oxoethyl]carbamate
• SMILES: C=C(Cc1ccccc1NC(=O)CNC(=O)OC)C1CNCC(CCSc2ncnc3c2cnn3C)O1
• InChI: InChI=1S/C25H31N7O4S/c1-16(10-17-6-4-5-7-20(17)31-22(33)14-27-25(34)35-3)21-13-26-11-18(36-21)8-9-37-24-19-12-30-32(2)23(19)28-15-29-24/h4-7,12,15,18,21,26H,1,8-11,13-14H2,2-3H3,(H,27,34)(H,31,33)
• InChIKey: SSASSHBEMUWYPU-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 132.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[2-[6-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethyl]morpholin-2-yl]prop-2-enyl]anilino]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[2-[6-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethyl]morpholin-2-yl]prop-2-enyl]anilino]-2-oxoethyl]carbamate (CID 123159606) is methyl N-[2-[2-[2-[6-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethyl]morpholin-2-yl]prop-2-enyl]anilino]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[2-[6-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethyl]morpholin-2-yl]prop-2-enyl]anilino]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[2-[6-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethyl]morpholin-2-yl]prop-2-enyl]anilino]-2-oxoethyl]carbamate is C=C(Cc1ccccc1NC(=O)CNC(=O)OC)C1CNCC(CCSc2ncnc3c2cnn3C)O1.

What is the InChIKey of methyl N-[2-[2-[2-[6-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethyl]morpholin-2-yl]prop-2-enyl]anilino]-2-oxoethyl]carbamate?

The InChIKey is SSASSHBEMUWYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O4S/c1-16(10-17-6-4-5-7-20(17)31-22(33)14-27-25(34)35-3)21-13-26-11-18(36-21)8-9-37-24-19-12-30-32(2)23(19)28-15-29-24/h4-7,12,15,18,21,26H,1,8-11,13-14H2,2-3H3,(H,27,34)(H,31,33).

What are the key properties of methyl N-[2-[2-[2-[6-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethyl]morpholin-2-yl]prop-2-enyl]anilino]-2-oxoethyl]carbamate?

methyl N-[2-[2-[2-[6-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethyl]morpholin-2-yl]prop-2-enyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 525.64 g/mol, XLogP of 2.30, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[2-[6-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethyl]morpholin-2-yl]prop-2-enyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 123159606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).