6-[[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]methyl]pyridine-3-carbonitrile

C27H24ClN7O2 — CID 170746906

About 6-[[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]methyl]pyridine-3-carbonitrile

6-[[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 170746906) has the molecular formula C27H24ClN7O2 and a molecular weight of 513.99 g/mol. Its IUPAC name is 6-[[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 170746906
• Molecular Formula: C27H24ClN7O2
• Molecular Weight: 513.99 g/mol
• Exact Mass: 513.17
• IUPAC Name: 6-[[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCC(c2c[nH]c3ncnc(Nc4ccc(OCc5ccc(C#N)cn5)c(Cl)c4)c23)CC1
• InChI: InChI=1S/C27H24ClN7O2/c1-2-24(36)35-9-7-18(8-10-35)21-14-31-26-25(21)27(33-16-32-26)34-19-5-6-23(22(28)11-19)37-15-20-4-3-17(12-29)13-30-20/h2-6,11,13-14,16,18H,1,7-10,15H2,(H2,31,32,33,34)
• InChIKey: GDROCKCXUYMOKN-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 119.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.99
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]methyl]pyridine-3-carbonitrile (CID 170746906) is 6-[[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]methyl]pyridine-3-carbonitrile is C=CC(=O)N1CCC(c2c[nH]c3ncnc(Nc4ccc(OCc5ccc(C#N)cn5)c(Cl)c4)c23)CC1.

What is the InChIKey of 6-[[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is GDROCKCXUYMOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN7O2/c1-2-24(36)35-9-7-18(8-10-35)21-14-31-26-25(21)27(33-16-32-26)34-19-5-6-23(22(28)11-19)37-15-20-4-3-17(12-29)13-30-20/h2-6,11,13-14,16,18H,1,7-10,15H2,(H2,31,32,33,34).

What are the key properties of 6-[[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]methyl]pyridine-3-carbonitrile?

6-[[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 513.99 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 170746906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).