3-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]propanamide

C22H33N7O3 — CID 166752862

About 3-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]propanamide

3-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]propanamide (PubChem CID 166752862) has the molecular formula C22H33N7O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]propanamide
• PubChem CID: 166752862
• Molecular Formula: C22H33N7O3
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.26
• IUPAC Name: 3-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]propanamide
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CNC3)C[C@@H]1CCC(N)=O
• InChI: InChI=1S/C22H33N7O3/c1-3-20(31)29-10-9-28(13-15(29)6-7-19(23)30)21-17-11-24-12-18(17)25-22(26-21)32-14-16-5-4-8-27(16)2/h3,15-16,24H,1,4-14H2,2H3,(H2,23,30)/t15-,16-/m0/s1
• InChIKey: SRTZIIOUQSEYHD-HOTGVXAUSA-N
• XLogP: 0.02
• TPSA: 116.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]propanamide?

The IUPAC name of 3-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]propanamide (CID 166752862) is 3-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]propanamide.

What is the SMILES notation for 3-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]propanamide?

The canonical SMILES for 3-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]propanamide is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CNC3)C[C@@H]1CCC(N)=O.

What is the InChIKey of 3-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]propanamide?

The InChIKey is SRTZIIOUQSEYHD-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H33N7O3/c1-3-20(31)29-10-9-28(13-15(29)6-7-19(23)30)21-17-11-24-12-18(17)25-22(26-21)32-14-16-5-4-8-27(16)2/h3,15-16,24H,1,4-14H2,2H3,(H2,23,30)/t15-,16-/m0/s1.

What are the key properties of 3-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]propanamide?

3-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]propanamide has a molecular weight of 443.55 g/mol, XLogP of 0.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]propanamide is sourced from PubChem (CID 166752862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).