3-[5-chloro-6-ethyl-2-[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine

C18H22ClN7O — CID 126563139

About 3-[5-chloro-6-ethyl-2-[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine

3-[5-chloro-6-ethyl-2-[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine (PubChem CID 126563139) has the molecular formula C18H22ClN7O and a molecular weight of 387.88 g/mol. Its IUPAC name is 3-[5-chloro-6-ethyl-2-[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine.

Molecular Properties

• Compound Name: 3-[5-chloro-6-ethyl-2-[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
• PubChem CID: 126563139
• Molecular Formula: C18H22ClN7O
• Molecular Weight: 387.88 g/mol
• Exact Mass: 387.16
• IUPAC Name: 3-[5-chloro-6-ethyl-2-[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
• SMILES: C=N/C=C(\C=N\C)Oc1nc(N2CC3C(N)C3C2)c2c(Cl)c(CC)[nH]c2n1
• InChI: InChI=1S/C18H22ClN7O/c1-4-12-14(19)13-16(23-12)24-18(27-9(5-21-2)6-22-3)25-17(13)26-7-10-11(8-26)15(10)20/h5-6,10-11,15H,2,4,7-8,20H2,1,3H3,(H,23,24,25)/b9-5+,22-6+
• InChIKey: SMBGJPAJAUBQGY-XWBSTHLWSA-N
• XLogP: 2.19
• TPSA: 104.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.88
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-ethyl-2-[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine?

The IUPAC name of 3-[5-chloro-6-ethyl-2-[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine (CID 126563139) is 3-[5-chloro-6-ethyl-2-[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine.

What is the SMILES notation for 3-[5-chloro-6-ethyl-2-[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine?

The canonical SMILES for 3-[5-chloro-6-ethyl-2-[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine is C=N/C=C(\C=N\C)Oc1nc(N2CC3C(N)C3C2)c2c(Cl)c(CC)[nH]c2n1.

What is the InChIKey of 3-[5-chloro-6-ethyl-2-[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine?

The InChIKey is SMBGJPAJAUBQGY-XWBSTHLWSA-N. The full InChI is InChI=1S/C18H22ClN7O/c1-4-12-14(19)13-16(23-12)24-18(27-9(5-21-2)6-22-3)25-17(13)26-7-10-11(8-26)15(10)20/h5-6,10-11,15H,2,4,7-8,20H2,1,3H3,(H,23,24,25)/b9-5+,22-6+.

What are the key properties of 3-[5-chloro-6-ethyl-2-[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine?

3-[5-chloro-6-ethyl-2-[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine has a molecular weight of 387.88 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-6-ethyl-2-[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine is sourced from PubChem (CID 126563139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).