2-[4-[6-(2-chloro-3-methylbenzoyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C29H34ClN7O3 — CID 175291316

About 2-[4-[6-(2-chloro-3-methylbenzoyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[6-(2-chloro-3-methylbenzoyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 175291316) has the molecular formula C29H34ClN7O3 and a molecular weight of 564.09 g/mol. Its IUPAC name is 2-[4-[6-(2-chloro-3-methylbenzoyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[6-(2-chloro-3-methylbenzoyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 175291316
• Molecular Formula: C29H34ClN7O3
• Molecular Weight: 564.09 g/mol
• Exact Mass: 563.24
• IUPAC Name: 2-[4-[6-(2-chloro-3-methylbenzoyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CN(C(=O)c2cccc(C)c2Cl)C3)CC1CC#N
• InChI: InChI=1S/C29H34ClN7O3/c1-4-25(38)37-14-13-35(15-20(37)10-11-31)27-23-16-36(28(39)22-9-5-7-19(2)26(22)30)17-24(23)32-29(33-27)40-18-21-8-6-12-34(21)3/h4-5,7,9,20-21H,1,6,8,10,12-18H2,2-3H3
• InChIKey: VJXQFWKGQJQSHK-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 105.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.09
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
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 2-[4-[6-(2-chloro-3-methylbenzoyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[6-(2-chloro-3-methylbenzoyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 175291316) is 2-[4-[6-(2-chloro-3-methylbenzoyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[6-(2-chloro-3-methylbenzoyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[6-(2-chloro-3-methylbenzoyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CN(C(=O)c2cccc(C)c2Cl)C3)CC1CC#N.

What is the InChIKey of 2-[4-[6-(2-chloro-3-methylbenzoyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is VJXQFWKGQJQSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN7O3/c1-4-25(38)37-14-13-35(15-20(37)10-11-31)27-23-16-36(28(39)22-9-5-7-19(2)26(22)30)17-24(23)32-29(33-27)40-18-21-8-6-12-34(21)3/h4-5,7,9,20-21H,1,6,8,10,12-18H2,2-3H3.

What are the key properties of 2-[4-[6-(2-chloro-3-methylbenzoyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[6-(2-chloro-3-methylbenzoyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 564.09 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-(2-chloro-3-methylbenzoyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 175291316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).