N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine

C19H16ClFN6 — CID 87307217

About N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine

N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine (PubChem CID 87307217) has the molecular formula C19H16ClFN6 and a molecular weight of 382.83 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine
• PubChem CID: 87307217
• Molecular Formula: C19H16ClFN6
• Molecular Weight: 382.83 g/mol
• Exact Mass: 382.11
• IUPAC Name: N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine
• SMILES: Cc1ncnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)nc4)nc3F)c12
• InChI: InChI=1S/C19H16ClFN6/c1-11-17-14(9-24-19(17)26-10-25-11)6-13-3-5-16(27-18(13)21)23-8-12-2-4-15(20)22-7-12/h2-5,7,9-10H,6,8H2,1H3,(H,23,27)(H,24,25,26)
• InChIKey: JZQYRFNROWZYDL-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.83
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine?

The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine (CID 87307217) is N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine.

What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine?

The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine is Cc1ncnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)nc4)nc3F)c12.

What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine?

The InChIKey is JZQYRFNROWZYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN6/c1-11-17-14(9-24-19(17)26-10-25-11)6-13-3-5-16(27-18(13)21)23-8-12-2-4-15(20)22-7-12/h2-5,7,9-10H,6,8H2,1H3,(H,23,27)(H,24,25,26).

What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine?

N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine has a molecular weight of 382.83 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 87307217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).