2-[4-[6-(9H-fluoren-9-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C31H35N7O — CID 175291223

About 2-[4-[6-(9H-fluoren-9-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[4-[6-(9H-fluoren-9-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 175291223) has the molecular formula C31H35N7O and a molecular weight of 521.67 g/mol. Its IUPAC name is 2-[4-[6-(9H-fluoren-9-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[6-(9H-fluoren-9-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 175291223
• Molecular Formula: C31H35N7O
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.29
• IUPAC Name: 2-[4-[6-(9H-fluoren-9-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCCC1COc1nc2c(c(N3CCNC(CC#N)C3)n1)CN(C1c3ccccc3-c3ccccc31)C2
• InChI: InChI=1S/C31H35N7O/c1-36-15-6-7-22(36)20-39-31-34-28-19-38(18-27(28)30(35-31)37-16-14-33-21(17-37)12-13-32)29-25-10-4-2-8-23(25)24-9-3-5-11-26(24)29/h2-5,8-11,21-22,29,33H,6-7,12,14-20H2,1H3
• InChIKey: VOSNTYOTNBCUIJ-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 80.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(9H-fluoren-9-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[6-(9H-fluoren-9-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 175291223) is 2-[4-[6-(9H-fluoren-9-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[6-(9H-fluoren-9-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[6-(9H-fluoren-9-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is CN1CCCC1COc1nc2c(c(N3CCNC(CC#N)C3)n1)CN(C1c3ccccc3-c3ccccc31)C2.

What is the InChIKey of 2-[4-[6-(9H-fluoren-9-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is VOSNTYOTNBCUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O/c1-36-15-6-7-22(36)20-39-31-34-28-19-38(18-27(28)30(35-31)37-16-14-33-21(17-37)12-13-32)29-25-10-4-2-8-23(25)24-9-3-5-11-26(24)29/h2-5,8-11,21-22,29,33H,6-7,12,14-20H2,1H3.

What are the key properties of 2-[4-[6-(9H-fluoren-9-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

2-[4-[6-(9H-fluoren-9-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 521.67 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-(9H-fluoren-9-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 175291223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).