2-(3-hydroxypyrrolidin-1-yl)-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

C31H33N7O3 — CID 118537681

About 2-(3-hydroxypyrrolidin-1-yl)-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

2-(3-hydroxypyrrolidin-1-yl)-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (PubChem CID 118537681) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is 2-(3-hydroxypyrrolidin-1-yl)-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(3-hydroxypyrrolidin-1-yl)-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
• PubChem CID: 118537681
• Molecular Formula: C31H33N7O3
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.26
• IUPAC Name: 2-(3-hydroxypyrrolidin-1-yl)-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
• SMILES: COc1cc(-c2cc3c(-c4ccc(N5CCC(O)C5)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C31H33N7O3/c1-40-29-13-20(2-5-28(29)37-10-8-36(9-11-37)23-17-41-18-23)26-14-25-30(33-19-34-31(25)35-26)21-3-4-27(22(12-21)15-32)38-7-6-24(39)16-38/h2-5,12-14,19,23-24,39H,6-11,16-18H2,1H3,(H,33,34,35)
• InChIKey: PPLYZIXDSCRZFR-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 113.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypyrrolidin-1-yl)-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-(3-hydroxypyrrolidin-1-yl)-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (CID 118537681) is 2-(3-hydroxypyrrolidin-1-yl)-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 2-(3-hydroxypyrrolidin-1-yl)-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-(3-hydroxypyrrolidin-1-yl)-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is COc1cc(-c2cc3c(-c4ccc(N5CCC(O)C5)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C2COC2)CC1.

What is the InChIKey of 2-(3-hydroxypyrrolidin-1-yl)-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?

The InChIKey is PPLYZIXDSCRZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-40-29-13-20(2-5-28(29)37-10-8-36(9-11-37)23-17-41-18-23)26-14-25-30(33-19-34-31(25)35-26)21-3-4-27(22(12-21)15-32)38-7-6-24(39)16-38/h2-5,12-14,19,23-24,39H,6-11,16-18H2,1H3,(H,33,34,35).

What are the key properties of 2-(3-hydroxypyrrolidin-1-yl)-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?

2-(3-hydroxypyrrolidin-1-yl)-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 551.65 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxypyrrolidin-1-yl)-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118537681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).