(2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine

C21H26FN7O — CID 164889472

IUPAC(2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine
SMILESCC[C@H](N)CNc1cc2c(/C=C/c3ccc(N4CCOCC4)nn3)n[nH]c2cc1F
InChIInChI=1S/C21H26FN7O/c1-2-14(23)13-24-20-11-16-18(26-27-19(16)12-17(20)22)5-3-15-4-6-21(28-25-15)29-7-9-30-10-8-29/h3-6,11-12,14,24H,2,7-10,13,23H2,1H3,(H,26,27)/b5-3+/t14-/m0/s1
InChIKeySVYGTCNKMPFCLG-KQIUPUNMSA-N
MW411.49 g/mol
LogP2.65
Rot. Bonds7

About (2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine

(2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine (PubChem CID 164889472) has the molecular formula C21H26FN7O and a molecular weight of 411.49 g/mol. Its IUPAC name is (2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine
PubChem CID164889472
Molecular FormulaC21H26FN7O
Molecular Weight411.49 g/mol
Exact Mass411.22
IUPAC Name(2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine
SMILESCC[C@H](N)CNc1cc2c(/C=C/c3ccc(N4CCOCC4)nn3)n[nH]c2cc1F
InChIInChI=1S/C21H26FN7O/c1-2-14(23)13-24-20-11-16-18(26-27-19(16)12-17(20)22)5-3-15-4-6-21(28-25-15)29-7-9-30-10-8-29/h3-6,11-12,14,24H,2,7-10,13,23H2,1H3,(H,26,27)/b5-3+/t14-/m0/s1
InChIKeySVYGTCNKMPFCLG-KQIUPUNMSA-N
XLogP2.65
TPSA104.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine with MolForge

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Related Compounds

6-{2-Amino-6-[(3r)-3-Methylmorpholin-4-Yl]pyrimidin-4-Yl}-2h-Indazol-3-Amine
CID 46215988
6-{2-Amino-6-[(3r)-3-ethyl-4-morpholinyl]-4-pyrimidinyl}-1h-indazol-3-amine
CID 46215992
6-{2-Amino-6-[(3R)-3-(1-methylethyl)-4-morpholinyl]-4-pyrimidinyl}-1H-indazol-3-amine
CID 51357137
N-(6-(3-fluorophenyl)-2-morpholinopyrimidin-4-yl)-1H-indazol-5-amine
CID 52948541
1H-Indazol-3-amine, N-(3-(1-piperidinyl)butyl)-
CID 3021346
1H-Indazole, 3-(4-morpholinyl)-5-nitro-
CID 3051326
Indazole, 3-((3-(2,6-dimethylpiperidino)propyl)amino)-
CID 3062571
Indazole, 3-((3-morpholinopropyl)amino)-
CID 3065651
1H-Indazol-3-amine, N-(3-(2-methyl-1-piperidinyl)propyl)-
CID 3068040
1H-Indazol-3-amine, N-(3-(4-methyl-1-piperazinyl)propyl)-
CID 3068046
6-[2-amino-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-1H-indazol-3-amine
CID 51354899
4-N-(5-ethyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(2-morpholin-4-ylethyl)quinazoline-2,4-diamine
CID 164621891

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine?
The IUPAC name of (2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine (CID 164889472) is (2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine is CC[C@H](N)CNc1cc2c(/C=C/c3ccc(N4CCOCC4)nn3)n[nH]c2cc1F.
What is the InChIKey of (2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine?
The InChIKey is SVYGTCNKMPFCLG-KQIUPUNMSA-N. The full InChI is InChI=1S/C21H26FN7O/c1-2-14(23)13-24-20-11-16-18(26-27-19(16)12-17(20)22)5-3-15-4-6-21(28-25-15)29-7-9-30-10-8-29/h3-6,11-12,14,24H,2,7-10,13,23H2,1H3,(H,26,27)/b5-3+/t14-/m0/s1.
What are the key properties of (2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine?
(2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine has a molecular weight of 411.49 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine is sourced from PubChem (CID 164889472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).