[2-amino-5-[[6-[1-(pyridin-2-ylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium

C24H24N9O+ — CID 143181559

About [2-amino-5-[[6-[1-(pyridin-2-ylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium

[2-amino-5-[[6-[1-(pyridin-2-ylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium (PubChem CID 143181559) has the molecular formula C24H24N9O+ and a molecular weight of 454.52 g/mol. Its IUPAC name is [2-amino-5-[[6-[1-(pyridin-2-ylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium.

Molecular Properties

• Compound Name: [2-amino-5-[[6-[1-(pyridin-2-ylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium
• PubChem CID: 143181559
• Molecular Formula: C24H24N9O+
• Molecular Weight: 454.52 g/mol
• Exact Mass: 454.21
• IUPAC Name: [2-amino-5-[[6-[1-(pyridin-2-ylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium
• SMILES: Nc1ccc(Nc2ncnc3[nH]c(C4=CCN(C(=O)Nc5ccccn5)CC4)cc23)cc1C=[NH2+]
• InChI: InChI=1S/C24H23N9O/c25-13-16-11-17(4-5-19(16)26)30-22-18-12-20(31-23(18)29-14-28-22)15-6-9-33(10-7-15)24(34)32-21-3-1-2-8-27-21/h1-6,8,11-14,25H,7,9-10,26H2,(H,27,32,34)(H2,28,29,30,31)/p+1
• InChIKey: GXUPMIGXUWECGW-UHFFFAOYSA-O
• XLogP: 2.18
• TPSA: 150.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.52
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[[6-[1-(pyridin-2-ylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium?

The IUPAC name of [2-amino-5-[[6-[1-(pyridin-2-ylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium (CID 143181559) is [2-amino-5-[[6-[1-(pyridin-2-ylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium.

What is the SMILES notation for [2-amino-5-[[6-[1-(pyridin-2-ylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium?

The canonical SMILES for [2-amino-5-[[6-[1-(pyridin-2-ylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium is Nc1ccc(Nc2ncnc3[nH]c(C4=CCN(C(=O)Nc5ccccn5)CC4)cc23)cc1C=[NH2+].

What is the InChIKey of [2-amino-5-[[6-[1-(pyridin-2-ylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium?

The InChIKey is GXUPMIGXUWECGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23N9O/c25-13-16-11-17(4-5-19(16)26)30-22-18-12-20(31-23(18)29-14-28-22)15-6-9-33(10-7-15)24(34)32-21-3-1-2-8-27-21/h1-6,8,11-14,25H,7,9-10,26H2,(H,27,32,34)(H2,28,29,30,31)/p+1.

What are the key properties of [2-amino-5-[[6-[1-(pyridin-2-ylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium?

[2-amino-5-[[6-[1-(pyridin-2-ylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium has a molecular weight of 454.52 g/mol, XLogP of 2.18, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-5-[[6-[1-(pyridin-2-ylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium is sourced from PubChem (CID 143181559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).