4-methyl-2-(methylideneamino)aniline;N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyridine-3-carboxamide

C22H27N7O2 — CID 163227999

IUPAC4-methyl-2-(methylideneamino)aniline;N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyridine-3-carboxamide
SMILESC=Nc1cc(C)ccc1N.Cc1cc(NC(=O)c2ccc(N3CCOCC3)nc2)n[nH]1
InChIInChI=1S/C14H17N5O2.C8H10N2/c1-10-8-12(18-17-10)16-14(20)11-2-3-13(15-9-11)19-4-6-21-7-5-19;1-6-3-4-7(9)8(5-6)10-2/h2-3,8-9H,4-7H2,1H3,(H2,16,17,18,20);3-5H,2,9H2,1H3
InChIKeyGICDQCKCJYXSOO-UHFFFAOYSA-N
MW421.51 g/mol
LogP3.11
Rot. Bonds4

About 4-methyl-2-(methylideneamino)aniline;N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyridine-3-carboxamide

4-methyl-2-(methylideneamino)aniline;N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyridine-3-carboxamide (PubChem CID 163227999) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 4-methyl-2-(methylideneamino)aniline;N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name4-methyl-2-(methylideneamino)aniline;N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyridine-3-carboxamide
PubChem CID163227999
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name4-methyl-2-(methylideneamino)aniline;N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyridine-3-carboxamide
SMILESC=Nc1cc(C)ccc1N.Cc1cc(NC(=O)c2ccc(N3CCOCC3)nc2)n[nH]1
InChIInChI=1S/C14H17N5O2.C8H10N2/c1-10-8-12(18-17-10)16-14(20)11-2-3-13(15-9-11)19-4-6-21-7-5-19;1-6-3-4-7(9)8(5-6)10-2/h2-3,8-9H,4-7H2,1H3,(H2,16,17,18,20);3-5H,2,9H2,1H3
InChIKeyGICDQCKCJYXSOO-UHFFFAOYSA-N
XLogP3.11
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(methylideneamino)aniline;N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyridine-3-carboxamide?
The IUPAC name of 4-methyl-2-(methylideneamino)aniline;N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyridine-3-carboxamide (CID 163227999) is 4-methyl-2-(methylideneamino)aniline;N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyridine-3-carboxamide.
What is the SMILES notation for 4-methyl-2-(methylideneamino)aniline;N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyridine-3-carboxamide?
The canonical SMILES for 4-methyl-2-(methylideneamino)aniline;N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyridine-3-carboxamide is C=Nc1cc(C)ccc1N.Cc1cc(NC(=O)c2ccc(N3CCOCC3)nc2)n[nH]1.
What is the InChIKey of 4-methyl-2-(methylideneamino)aniline;N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyridine-3-carboxamide?
The InChIKey is GICDQCKCJYXSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2.C8H10N2/c1-10-8-12(18-17-10)16-14(20)11-2-3-13(15-9-11)19-4-6-21-7-5-19;1-6-3-4-7(9)8(5-6)10-2/h2-3,8-9H,4-7H2,1H3,(H2,16,17,18,20);3-5H,2,9H2,1H3.
What are the key properties of 4-methyl-2-(methylideneamino)aniline;N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyridine-3-carboxamide?
4-methyl-2-(methylideneamino)aniline;N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyridine-3-carboxamide has a molecular weight of 421.51 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(methylideneamino)aniline;N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyridine-3-carboxamide is sourced from PubChem (CID 163227999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).