(4Z)-4-[(1-benzylpiperidin-3-yl)-(methylideneamino)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine

C20H24N6 — CID 71263983

IUPAC(4Z)-4-[(1-benzylpiperidin-3-yl)-(methylideneamino)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine
SMILESC=N/C(=C1/c2cc[nH]c2N=CN1N)C1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C20H24N6/c1-22-18(19-17-9-10-23-20(17)24-14-26(19)21)16-8-5-11-25(13-16)12-15-6-3-2-4-7-15/h2-4,6-7,9-10,14,16,23H,1,5,8,11-13,21H2/b19-18-
InChIKeyITPCDQICHUEUIW-HNENSFHCSA-N
MW348.45 g/mol
LogP3.15
Rot. Bonds4

About (4Z)-4-[(1-benzylpiperidin-3-yl)-(methylideneamino)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine

(4Z)-4-[(1-benzylpiperidin-3-yl)-(methylideneamino)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine (PubChem CID 71263983) has the molecular formula C20H24N6 and a molecular weight of 348.45 g/mol. Its IUPAC name is (4Z)-4-[(1-benzylpiperidin-3-yl)-(methylideneamino)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine.

Molecular Properties

Compound Name(4Z)-4-[(1-benzylpiperidin-3-yl)-(methylideneamino)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine
PubChem CID71263983
Molecular FormulaC20H24N6
Molecular Weight348.45 g/mol
Exact Mass348.21
IUPAC Name(4Z)-4-[(1-benzylpiperidin-3-yl)-(methylideneamino)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine
SMILESC=N/C(=C1/c2cc[nH]c2N=CN1N)C1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C20H24N6/c1-22-18(19-17-9-10-23-20(17)24-14-26(19)21)16-8-5-11-25(13-16)12-15-6-3-2-4-7-15/h2-4,6-7,9-10,14,16,23H,1,5,8,11-13,21H2/b19-18-
InChIKeyITPCDQICHUEUIW-HNENSFHCSA-N
XLogP3.15
TPSA73.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(1-benzylpiperidin-3-yl)-(methylideneamino)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine?
The IUPAC name of (4Z)-4-[(1-benzylpiperidin-3-yl)-(methylideneamino)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine (CID 71263983) is (4Z)-4-[(1-benzylpiperidin-3-yl)-(methylideneamino)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine.
What is the SMILES notation for (4Z)-4-[(1-benzylpiperidin-3-yl)-(methylideneamino)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine?
The canonical SMILES for (4Z)-4-[(1-benzylpiperidin-3-yl)-(methylideneamino)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine is C=N/C(=C1/c2cc[nH]c2N=CN1N)C1CCCN(Cc2ccccc2)C1.
What is the InChIKey of (4Z)-4-[(1-benzylpiperidin-3-yl)-(methylideneamino)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine?
The InChIKey is ITPCDQICHUEUIW-HNENSFHCSA-N. The full InChI is InChI=1S/C20H24N6/c1-22-18(19-17-9-10-23-20(17)24-14-26(19)21)16-8-5-11-25(13-16)12-15-6-3-2-4-7-15/h2-4,6-7,9-10,14,16,23H,1,5,8,11-13,21H2/b19-18-.
What are the key properties of (4Z)-4-[(1-benzylpiperidin-3-yl)-(methylideneamino)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine?
(4Z)-4-[(1-benzylpiperidin-3-yl)-(methylideneamino)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine has a molecular weight of 348.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(1-benzylpiperidin-3-yl)-(methylideneamino)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine is sourced from PubChem (CID 71263983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).