(Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide

C22H26N6O3S — CID 16902171

About (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide

(Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide (PubChem CID 16902171) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
• PubChem CID: 16902171
• Molecular Formula: C22H26N6O3S
• Molecular Weight: 454.56 g/mol
• Exact Mass: 454.18
• IUPAC Name: (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
• SMILES: CCSc1nc(NC(C)C)c2cnn(CCNC(=O)/C=C\c3ccc4c(c3)OCO4)c2n1
• InChI: InChI=1S/C22H26N6O3S/c1-4-32-22-26-20(25-14(2)3)16-12-24-28(21(16)27-22)10-9-23-19(29)8-6-15-5-7-17-18(11-15)31-13-30-17/h5-8,11-12,14H,4,9-10,13H2,1-3H3,(H,23,29)(H,25,26,27)/b8-6-
• InChIKey: MNJMEABESZYMRK-VURMDHGXSA-N
• XLogP: 3.32
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.56
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?

The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide (CID 16902171) is (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?

The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide is CCSc1nc(NC(C)C)c2cnn(CCNC(=O)/C=C\c3ccc4c(c3)OCO4)c2n1.

What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?

The InChIKey is MNJMEABESZYMRK-VURMDHGXSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-4-32-22-26-20(25-14(2)3)16-12-24-28(21(16)27-22)10-9-23-19(29)8-6-15-5-7-17-18(11-15)31-13-30-17/h5-8,11-12,14H,4,9-10,13H2,1-3H3,(H,23,29)(H,25,26,27)/b8-6-.

What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?

(Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide has a molecular weight of 454.56 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 16902171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).