2-[3-[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenyl]acetonitrile

C25H25ClFN8+ — CID 123303479

About 2-[3-[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenyl]acetonitrile

2-[3-[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenyl]acetonitrile (PubChem CID 123303479) has the molecular formula C25H25ClFN8+ and a molecular weight of 491.98 g/mol. Its IUPAC name is 2-[3-[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenyl]acetonitrile
• PubChem CID: 123303479
• Molecular Formula: C25H25ClFN8+
• Molecular Weight: 491.98 g/mol
• Exact Mass: 491.19
• IUPAC Name: 2-[3-[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenyl]acetonitrile
• SMILES: CN1CCN(c2ccc(Nc3nc(Nc4cccc(CC#N)c4)c4c(Cl)c[nH]c4[nH+]3)cc2F)CC1
• InChI: InChI=1S/C25H24ClFN8/c1-34-9-11-35(12-10-34)21-6-5-18(14-20(21)27)31-25-32-23-22(19(26)15-29-23)24(33-25)30-17-4-2-3-16(13-17)7-8-28/h2-6,13-15H,7,9-12H2,1H3,(H3,29,30,31,32,33)/p+1
• InChIKey: UERNJMXDGUSPBE-UHFFFAOYSA-O
• XLogP: 4.47
• TPSA: 97.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.98
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenyl]acetonitrile?

The IUPAC name of 2-[3-[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenyl]acetonitrile (CID 123303479) is 2-[3-[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenyl]acetonitrile.

What is the SMILES notation for 2-[3-[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenyl]acetonitrile?

The canonical SMILES for 2-[3-[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenyl]acetonitrile is CN1CCN(c2ccc(Nc3nc(Nc4cccc(CC#N)c4)c4c(Cl)c[nH]c4[nH+]3)cc2F)CC1.

What is the InChIKey of 2-[3-[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenyl]acetonitrile?

The InChIKey is UERNJMXDGUSPBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24ClFN8/c1-34-9-11-35(12-10-34)21-6-5-18(14-20(21)27)31-25-32-23-22(19(26)15-29-23)24(33-25)30-17-4-2-3-16(13-17)7-8-28/h2-6,13-15H,7,9-12H2,1H3,(H3,29,30,31,32,33)/p+1.

What are the key properties of 2-[3-[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenyl]acetonitrile?

2-[3-[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenyl]acetonitrile has a molecular weight of 491.98 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 123303479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).