3-[4-[(methylideneamino)methyl]cyclohexyl]imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-1-en-1-amine

C17H22N6 — CID 163473187

About 3-[4-[(methylideneamino)methyl]cyclohexyl]imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-1-en-1-amine

3-[4-[(methylideneamino)methyl]cyclohexyl]imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-1-en-1-amine (PubChem CID 163473187) has the molecular formula C17H22N6 and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-[4-[(methylideneamino)methyl]cyclohexyl]imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-1-en-1-amine.

Molecular Properties

• Compound Name: 3-[4-[(methylideneamino)methyl]cyclohexyl]imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-1-en-1-amine
• PubChem CID: 163473187
• Molecular Formula: C17H22N6
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.19
• IUPAC Name: 3-[4-[(methylideneamino)methyl]cyclohexyl]imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-1-en-1-amine
• SMILES: C=NCC1CCC(/N=C/C(=CN)c2ncnc3[nH]ccc23)CC1
• InChI: InChI=1S/C17H22N6/c1-19-9-12-2-4-14(5-3-12)21-10-13(8-18)16-15-6-7-20-17(15)23-11-22-16/h6-8,10-12,14H,1-5,9,18H2,(H,20,22,23)/b13-8?,21-10+
• InChIKey: AWSUYEWCOQQKDF-LEAXDLFKSA-N
• XLogP: 2.59
• TPSA: 92.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.40
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(methylideneamino)methyl]cyclohexyl]imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-1-en-1-amine?

The IUPAC name of 3-[4-[(methylideneamino)methyl]cyclohexyl]imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-1-en-1-amine (CID 163473187) is 3-[4-[(methylideneamino)methyl]cyclohexyl]imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-1-en-1-amine.

What is the SMILES notation for 3-[4-[(methylideneamino)methyl]cyclohexyl]imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-1-en-1-amine?

The canonical SMILES for 3-[4-[(methylideneamino)methyl]cyclohexyl]imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-1-en-1-amine is C=NCC1CCC(/N=C/C(=CN)c2ncnc3[nH]ccc23)CC1.

What is the InChIKey of 3-[4-[(methylideneamino)methyl]cyclohexyl]imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-1-en-1-amine?

The InChIKey is AWSUYEWCOQQKDF-LEAXDLFKSA-N. The full InChI is InChI=1S/C17H22N6/c1-19-9-12-2-4-14(5-3-12)21-10-13(8-18)16-15-6-7-20-17(15)23-11-22-16/h6-8,10-12,14H,1-5,9,18H2,(H,20,22,23)/b13-8?,21-10+.

What are the key properties of 3-[4-[(methylideneamino)methyl]cyclohexyl]imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-1-en-1-amine?

3-[4-[(methylideneamino)methyl]cyclohexyl]imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-1-en-1-amine has a molecular weight of 310.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(methylideneamino)methyl]cyclohexyl]imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-1-en-1-amine is sourced from PubChem (CID 163473187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).