4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline

C21H27N7O — CID 144694716

IUPAC4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline
SMILES[H]/N=C/C(=C\N)c1ccc(N)c(/C(=N\[H])c2cc(N3CCCC4(CCO4)C3)nn2C)c1
InChIInChI=1S/C21H27N7O/c1-27-18(10-19(26-27)28-7-2-5-21(13-28)6-8-29-21)20(25)16-9-14(3-4-17(16)24)15(11-22)12-23/h3-4,9-12,22,25H,2,5-8,13,23-24H2,1H3/b15-12+,22-11+,25-20+
InChIKeyDKHYSKSCRPXAOJ-OPSAJVGISA-N
MW393.50 g/mol
LogP2.13
Rot. Bonds5

About 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline

4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline (PubChem CID 144694716) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline.

Molecular Properties

Compound Name4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline
PubChem CID144694716
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline
SMILES[H]/N=C/C(=C\N)c1ccc(N)c(/C(=N\[H])c2cc(N3CCCC4(CCO4)C3)nn2C)c1
InChIInChI=1S/C21H27N7O/c1-27-18(10-19(26-27)28-7-2-5-21(13-28)6-8-29-21)20(25)16-9-14(3-4-17(16)24)15(11-22)12-23/h3-4,9-12,22,25H,2,5-8,13,23-24H2,1H3/b15-12+,22-11+,25-20+
InChIKeyDKHYSKSCRPXAOJ-OPSAJVGISA-N
XLogP2.13
TPSA130.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[3-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]-1-methylpyrazole-5-carboximidoyl]aniline
CID 144694687
4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-pyrrolidin-1-ylpyridine-4-carboximidoyl)aniline
CID 153099789
5-[4-amino-3-(1-methyl-3-morpholin-4-ylpyrazole-5-carboximidoyl)phenyl]-2-imino-N-methylpyridin-1-amine;molecular hydrogen
CID 144694758
2-[3-(4-ethylpiperazin-1-yl)-1-methylpyrazole-5-carboximidoyl]-4-propan-2-yloxyaniline;molecular hydrogen
CID 144694407
ethane;5-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyridin-2-amine
CID 145146822
4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 130414243
4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[6-(1-methyl-2H-pyridin-4-yl)pyridazin-3-yl]phenol
CID 145330467
[4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 123253872
1-[7-[2-amino-5-[1-[amino(methyl)amino]but-1-en-2-yl]benzenecarboximidoyl]-5H-1,3-diazepin-4-yl]-3-methylpiperidin-3-ol
CID 123451882
6-(6-oxa-2-azaspiro[4.5]decan-2-yl)pyridin-3-amine
CID 121202344
6-(1-methylcyclopropyl)oxy-4-(2-morpholin-4-ylpyridine-4-carboximidoyl)pyridin-3-amine
CID 139566231

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline?
The IUPAC name of 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline (CID 144694716) is 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline.
What is the SMILES notation for 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline?
The canonical SMILES for 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline is [H]/N=C/C(=C\N)c1ccc(N)c(/C(=N\[H])c2cc(N3CCCC4(CCO4)C3)nn2C)c1.
What is the InChIKey of 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline?
The InChIKey is DKHYSKSCRPXAOJ-OPSAJVGISA-N. The full InChI is InChI=1S/C21H27N7O/c1-27-18(10-19(26-27)28-7-2-5-21(13-28)6-8-29-21)20(25)16-9-14(3-4-17(16)24)15(11-22)12-23/h3-4,9-12,22,25H,2,5-8,13,23-24H2,1H3/b15-12+,22-11+,25-20+.
What are the key properties of 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline?
4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline has a molecular weight of 393.50 g/mol, XLogP of 2.13, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline is sourced from PubChem (CID 144694716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).