3-[4-(azetidin-3-ylamino)-5-fluoropyrimidin-2-yl]-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-1-amine

C14H15ClFN7 — CID 122518617

About 3-[4-(azetidin-3-ylamino)-5-fluoropyrimidin-2-yl]-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-1-amine

3-[4-(azetidin-3-ylamino)-5-fluoropyrimidin-2-yl]-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-1-amine (PubChem CID 122518617) has the molecular formula C14H15ClFN7 and a molecular weight of 335.77 g/mol. Its IUPAC name is 3-[4-(azetidin-3-ylamino)-5-fluoropyrimidin-2-yl]-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-1-amine.

Molecular Properties

• Compound Name: 3-[4-(azetidin-3-ylamino)-5-fluoropyrimidin-2-yl]-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-1-amine
• PubChem CID: 122518617
• Molecular Formula: C14H15ClFN7
• Molecular Weight: 335.77 g/mol
• Exact Mass: 335.11
• IUPAC Name: 3-[4-(azetidin-3-ylamino)-5-fluoropyrimidin-2-yl]-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-1-amine
• SMILES: NN1C=C(c2ncc(F)c(NC3CNC3)n2)C2=CC(Cl)=CNC21
• InChI: InChI=1S/C14H15ClFN7/c15-7-1-9-10(6-23(17)14(9)20-2-7)12-19-5-11(16)13(22-12)21-8-3-18-4-8/h1-2,5-6,8,14,18,20H,3-4,17H2,(H,19,21,22)
• InChIKey: VWFRKKUJFBFKHL-UHFFFAOYSA-N
• XLogP: 0.47
• TPSA: 91.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.77
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azetidin-3-ylamino)-5-fluoropyrimidin-2-yl]-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-1-amine?

The IUPAC name of 3-[4-(azetidin-3-ylamino)-5-fluoropyrimidin-2-yl]-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-1-amine (CID 122518617) is 3-[4-(azetidin-3-ylamino)-5-fluoropyrimidin-2-yl]-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-1-amine.

What is the SMILES notation for 3-[4-(azetidin-3-ylamino)-5-fluoropyrimidin-2-yl]-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-1-amine?

The canonical SMILES for 3-[4-(azetidin-3-ylamino)-5-fluoropyrimidin-2-yl]-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-1-amine is NN1C=C(c2ncc(F)c(NC3CNC3)n2)C2=CC(Cl)=CNC21.

What is the InChIKey of 3-[4-(azetidin-3-ylamino)-5-fluoropyrimidin-2-yl]-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-1-amine?

The InChIKey is VWFRKKUJFBFKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN7/c15-7-1-9-10(6-23(17)14(9)20-2-7)12-19-5-11(16)13(22-12)21-8-3-18-4-8/h1-2,5-6,8,14,18,20H,3-4,17H2,(H,19,21,22).

What are the key properties of 3-[4-(azetidin-3-ylamino)-5-fluoropyrimidin-2-yl]-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-1-amine?

3-[4-(azetidin-3-ylamino)-5-fluoropyrimidin-2-yl]-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-1-amine has a molecular weight of 335.77 g/mol, XLogP of 0.47, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(azetidin-3-ylamino)-5-fluoropyrimidin-2-yl]-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-1-amine is sourced from PubChem (CID 122518617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).