(Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-1-en-1-amine

C26H31N7O — CID 136641001

IUPAC(Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-1-en-1-amine
SMILESC=C/N=C(/C=C(\N)c1n[nH]c2ccc(OC3(C)CC3)cc12)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C26H31N7O/c1-3-29-24(33-14-12-32(13-15-33)18-19-6-10-28-11-7-19)17-22(27)25-21-16-20(34-26(2)8-9-26)4-5-23(21)30-31-25/h3-7,10-11,16-17H,1,8-9,12-15,18,27H2,2H3,(H,30,31)/b22-17-,29-24-
InChIKeyVBOARRWFTNDIAG-CRIIPPORSA-N
MW457.58 g/mol
LogP3.55
Rot. Bonds7

About (Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-1-en-1-amine

(Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-1-en-1-amine (PubChem CID 136641001) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is (Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-1-en-1-amine
PubChem CID136641001
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name(Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-1-en-1-amine
SMILESC=C/N=C(/C=C(\N)c1n[nH]c2ccc(OC3(C)CC3)cc12)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C26H31N7O/c1-3-29-24(33-14-12-32(13-15-33)18-19-6-10-28-11-7-19)17-22(27)25-21-16-20(34-26(2)8-9-26)4-5-23(21)30-31-25/h3-7,10-11,16-17H,1,8-9,12-15,18,27H2,2H3,(H,30,31)/b22-17-,29-24-
InChIKeyVBOARRWFTNDIAG-CRIIPPORSA-N
XLogP3.55
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[(3S)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]prop-1-en-1-amine
CID 137174274
3-(2,6-dimethylmorpholin-4-yl)-1-(5-methoxy-1H-indazol-3-yl)-3-methyliminoprop-1-en-1-amine
CID 142499118
1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 60953087
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 78868617
5-(1-methylcyclopropyl)oxy-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-indazole
CID 78321211
2-[[(2S)-2-ethenyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-1,3-oxazole
CID 163969210
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 29131018
[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 123483257
5-(1-methylcyclopropyl)oxy-3-[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-1H-indazole
CID 165136680
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 39867855
4-(2,2-dimethyl-1,4-oxazepan-4-yl)-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one
CID 169236499

Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-1-en-1-amine?
The IUPAC name of (Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-1-en-1-amine (CID 136641001) is (Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-1-en-1-amine.
What is the SMILES notation for (Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-1-en-1-amine?
The canonical SMILES for (Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-1-en-1-amine is C=C/N=C(/C=C(\N)c1n[nH]c2ccc(OC3(C)CC3)cc12)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of (Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-1-en-1-amine?
The InChIKey is VBOARRWFTNDIAG-CRIIPPORSA-N. The full InChI is InChI=1S/C26H31N7O/c1-3-29-24(33-14-12-32(13-15-33)18-19-6-10-28-11-7-19)17-22(27)25-21-16-20(34-26(2)8-9-26)4-5-23(21)30-31-25/h3-7,10-11,16-17H,1,8-9,12-15,18,27H2,2H3,(H,30,31)/b22-17-,29-24-.
What are the key properties of (Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-1-en-1-amine?
(Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-1-en-1-amine has a molecular weight of 457.58 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-1-en-1-amine is sourced from PubChem (CID 136641001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).