4-cyclopropyloxy-2-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-4-carboximidoyl]aniline

C21H27N5O3S — CID 144697454

IUPAC4-cyclopropyloxy-2-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-4-carboximidoyl]aniline
SMILES[H]/N=C(/c1ccnc(N2CCCN(S(C)(=O)=O)CC2)c1)c1cc(OC2CC2)ccc1N
InChIInChI=1S/C21H27N5O3S/c1-30(27,28)26-10-2-9-25(11-12-26)20-13-15(7-8-24-20)21(23)18-14-17(5-6-19(18)22)29-16-3-4-16/h5-8,13-14,16,23H,2-4,9-12,22H2,1H3/b23-21-
InChIKeyVNDRLLVXLFUDLM-LNVKXUELSA-N
MW429.55 g/mol
LogP2.09
Rot. Bonds6

About 4-cyclopropyloxy-2-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-4-carboximidoyl]aniline

4-cyclopropyloxy-2-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-4-carboximidoyl]aniline (PubChem CID 144697454) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 4-cyclopropyloxy-2-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-4-carboximidoyl]aniline.

Molecular Properties

Compound Name4-cyclopropyloxy-2-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-4-carboximidoyl]aniline
PubChem CID144697454
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name4-cyclopropyloxy-2-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-4-carboximidoyl]aniline
SMILES[H]/N=C(/c1ccnc(N2CCCN(S(C)(=O)=O)CC2)c1)c1cc(OC2CC2)ccc1N
InChIInChI=1S/C21H27N5O3S/c1-30(27,28)26-10-2-9-25(11-12-26)20-13-15(7-8-24-20)21(23)18-14-17(5-6-19(18)22)29-16-3-4-16/h5-8,13-14,16,23H,2-4,9-12,22H2,1H3/b23-21-
InChIKeyVNDRLLVXLFUDLM-LNVKXUELSA-N
XLogP2.09
TPSA112.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.09
H-Bond Donors ≤ 52
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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Related Compounds

4-cyclopropyloxy-2-(2-pyrrolidin-1-ylpyridine-4-carboximidoyl)aniline
CID 123493964
(3S)-1-[4-(2-amino-5-cyclopropyloxybenzenecarboximidoyl)-2-pyridinyl]pyrrolidin-3-ol
CID 131969653
4-cyclopropyloxy-2-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridine-4-carboximidoyl]aniline
CID 123668060
molecular hydrogen;2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(oxetan-3-yloxy)aniline
CID 144695104
2-[2-(4-methoxypiperidin-1-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 123591282
4-ethoxy-2-[2-(3-methoxyazetidin-1-yl)pyridine-4-carboximidoyl]aniline
CID 144697647
(3R)-1-[4-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]-2-pyridinyl]pyrrolidin-3-amine
CID 131969524
2-[2-[(3R)-3-methylpyrrolidin-1-yl]pyridine-4-carboximidoyl]-4-(trifluoromethoxy)aniline
CID 144697617
2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyridine-4-carboximidoyl]benzene-1,4-diamine
CID 159549771
molecular hydrogen;4-propan-2-yloxy-2-(2-thiomorpholin-4-ylpyridine-4-carboximidoyl)aniline
CID 144697556
4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123362799
(NZ)-N-[1-[4-[4-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]piperazin-1-yl]-1-iminopropan-2-ylidene]hydroxylamine
CID 144697636

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyloxy-2-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-4-carboximidoyl]aniline?
The IUPAC name of 4-cyclopropyloxy-2-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-4-carboximidoyl]aniline (CID 144697454) is 4-cyclopropyloxy-2-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-4-carboximidoyl]aniline.
What is the SMILES notation for 4-cyclopropyloxy-2-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-4-carboximidoyl]aniline?
The canonical SMILES for 4-cyclopropyloxy-2-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-4-carboximidoyl]aniline is [H]/N=C(/c1ccnc(N2CCCN(S(C)(=O)=O)CC2)c1)c1cc(OC2CC2)ccc1N.
What is the InChIKey of 4-cyclopropyloxy-2-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-4-carboximidoyl]aniline?
The InChIKey is VNDRLLVXLFUDLM-LNVKXUELSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-30(27,28)26-10-2-9-25(11-12-26)20-13-15(7-8-24-20)21(23)18-14-17(5-6-19(18)22)29-16-3-4-16/h5-8,13-14,16,23H,2-4,9-12,22H2,1H3/b23-21-.
What are the key properties of 4-cyclopropyloxy-2-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-4-carboximidoyl]aniline?
4-cyclopropyloxy-2-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-4-carboximidoyl]aniline has a molecular weight of 429.55 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyloxy-2-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-4-carboximidoyl]aniline is sourced from PubChem (CID 144697454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).