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

C25H25N8S+ — CID 143181307

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

[2-amino-5-[[6-[1-(phenylcarbamothioyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium (PubChem CID 143181307) has the molecular formula C25H25N8S+ and a molecular weight of 469.60 g/mol. Its IUPAC name is [2-amino-5-[[6-[1-(phenylcarbamothioyl)-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-(phenylcarbamothioyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium
• PubChem CID: 143181307
• Molecular Formula: C25H25N8S+
• Molecular Weight: 469.60 g/mol
• Exact Mass: 469.19
• IUPAC Name: [2-amino-5-[[6-[1-(phenylcarbamothioyl)-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(=S)Nc5ccccc5)CC4)cc23)cc1C=[NH2+]
• InChI: InChI=1S/C25H24N8S/c26-14-17-12-19(6-7-21(17)27)30-23-20-13-22(32-24(20)29-15-28-23)16-8-10-33(11-9-16)25(34)31-18-4-2-1-3-5-18/h1-8,12-15,26H,9-11,27H2,(H,31,34)(H2,28,29,30,32)/p+1
• InChIKey: ORUYNQYQZQXEBQ-UHFFFAOYSA-O
• XLogP: 2.95
• TPSA: 120.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.60
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[[6-[1-(phenylcarbamothioyl)-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-(phenylcarbamothioyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium (CID 143181307) is [2-amino-5-[[6-[1-(phenylcarbamothioyl)-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-(phenylcarbamothioyl)-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-(phenylcarbamothioyl)-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(=S)Nc5ccccc5)CC4)cc23)cc1C=[NH2+].

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

The InChIKey is ORUYNQYQZQXEBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24N8S/c26-14-17-12-19(6-7-21(17)27)30-23-20-13-22(32-24(20)29-15-28-23)16-8-10-33(11-9-16)25(34)31-18-4-2-1-3-5-18/h1-8,12-15,26H,9-11,27H2,(H,31,34)(H2,28,29,30,32)/p+1.

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

[2-amino-5-[[6-[1-(phenylcarbamothioyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium has a molecular weight of 469.60 g/mol, XLogP of 2.95, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-5-[[6-[1-(phenylcarbamothioyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium is sourced from PubChem (CID 143181307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).