4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;2-[2-(methylamino)ethylamino]acetaldehyde;N-methylhydroxylamine

C26H33N7O3 — CID 143645374

IUPAC4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;2-[2-(methylamino)ethylamino]acetaldehyde;N-methylhydroxylamine
SMILESCNCCNCC=O.CNO.O=Cc1ccc(-c2cc3c(NCc4ccccc4)ncnc3[nH]2)cc1
InChIInChI=1S/C20H16N4O.C5H12N2O.CH5NO/c25-12-15-6-8-16(9-7-15)18-10-17-19(22-13-23-20(17)24-18)21-11-14-4-2-1-3-5-14;1-6-2-3-7-4-5-8;1-2-3/h1-10,12-13H,11H2,(H2,21,22,23,24);5-7H,2-4H2,1H3;2-3H,1H3
InChIKeyRNKAKIMLIVKFPO-UHFFFAOYSA-N
MW491.60 g/mol
LogP2.64
Rot. Bonds10

About 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;2-[2-(methylamino)ethylamino]acetaldehyde;N-methylhydroxylamine

4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;2-[2-(methylamino)ethylamino]acetaldehyde;N-methylhydroxylamine (PubChem CID 143645374) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;2-[2-(methylamino)ethylamino]acetaldehyde;N-methylhydroxylamine.

Molecular Properties

Compound Name4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;2-[2-(methylamino)ethylamino]acetaldehyde;N-methylhydroxylamine
PubChem CID143645374
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC Name4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;2-[2-(methylamino)ethylamino]acetaldehyde;N-methylhydroxylamine
SMILESCNCCNCC=O.CNO.O=Cc1ccc(-c2cc3c(NCc4ccccc4)ncnc3[nH]2)cc1
InChIInChI=1S/C20H16N4O.C5H12N2O.CH5NO/c25-12-15-6-8-16(9-7-15)18-10-17-19(22-13-23-20(17)24-18)21-11-14-4-2-1-3-5-14;1-6-2-3-7-4-5-8;1-2-3/h1-10,12-13H,11H2,(H2,21,22,23,24);5-7H,2-4H2,1H3;2-3H,1H3
InChIKeyRNKAKIMLIVKFPO-UHFFFAOYSA-N
XLogP2.64
TPSA144.06 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 52.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;2-[2-(methylamino)ethylamino]acetaldehyde;N-methylhydroxylamine?
The IUPAC name of 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;2-[2-(methylamino)ethylamino]acetaldehyde;N-methylhydroxylamine (CID 143645374) is 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;2-[2-(methylamino)ethylamino]acetaldehyde;N-methylhydroxylamine.
What is the SMILES notation for 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;2-[2-(methylamino)ethylamino]acetaldehyde;N-methylhydroxylamine?
The canonical SMILES for 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;2-[2-(methylamino)ethylamino]acetaldehyde;N-methylhydroxylamine is CNCCNCC=O.CNO.O=Cc1ccc(-c2cc3c(NCc4ccccc4)ncnc3[nH]2)cc1.
What is the InChIKey of 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;2-[2-(methylamino)ethylamino]acetaldehyde;N-methylhydroxylamine?
The InChIKey is RNKAKIMLIVKFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O.C5H12N2O.CH5NO/c25-12-15-6-8-16(9-7-15)18-10-17-19(22-13-23-20(17)24-18)21-11-14-4-2-1-3-5-14;1-6-2-3-7-4-5-8;1-2-3/h1-10,12-13H,11H2,(H2,21,22,23,24);5-7H,2-4H2,1H3;2-3H,1H3.
What are the key properties of 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;2-[2-(methylamino)ethylamino]acetaldehyde;N-methylhydroxylamine?
4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;2-[2-(methylamino)ethylamino]acetaldehyde;N-methylhydroxylamine has a molecular weight of 491.60 g/mol, XLogP of 2.64, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;2-[2-(methylamino)ethylamino]acetaldehyde;N-methylhydroxylamine is sourced from PubChem (CID 143645374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).