[(Z)-2-[4-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinazolin-7-yl]-3-iminoprop-1-enyl]-methylazanium

C26H26FN6O+ — CID 169231242

IUPAC[(Z)-2-[4-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinazolin-7-yl]-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(=C\[NH2+]C)c1ccc2c(-c3cn(C4CCCCO4)nc3-c3ccccc3F)ncnc2c1
InChIInChI=1S/C26H25FN6O/c1-29-14-18(13-28)17-9-10-20-23(12-17)30-16-31-25(20)21-15-33(24-8-4-5-11-34-24)32-26(21)19-6-2-3-7-22(19)27/h2-3,6-7,9-10,12-16,24,28-29H,4-5,8,11H2,1H3/p+1/b18-14+,28-13+
InChIKeyXMSCKZBBKUYPQG-YFIGMEBMSA-O
MW457.53 g/mol
LogP4.18
Rot. Bonds6

About [(Z)-2-[4-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinazolin-7-yl]-3-iminoprop-1-enyl]-methylazanium

[(Z)-2-[4-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinazolin-7-yl]-3-iminoprop-1-enyl]-methylazanium (PubChem CID 169231242) has the molecular formula C26H26FN6O+ and a molecular weight of 457.53 g/mol. Its IUPAC name is [(Z)-2-[4-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinazolin-7-yl]-3-iminoprop-1-enyl]-methylazanium.

Molecular Properties

Compound Name[(Z)-2-[4-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinazolin-7-yl]-3-iminoprop-1-enyl]-methylazanium
PubChem CID169231242
Molecular FormulaC26H26FN6O+
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name[(Z)-2-[4-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinazolin-7-yl]-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(=C\[NH2+]C)c1ccc2c(-c3cn(C4CCCCO4)nc3-c3ccccc3F)ncnc2c1
InChIInChI=1S/C26H25FN6O/c1-29-14-18(13-28)17-9-10-20-23(12-17)30-16-31-25(20)21-15-33(24-8-4-5-11-34-24)32-26(21)19-6-2-3-7-22(19)27/h2-3,6-7,9-10,12-16,24,28-29H,4-5,8,11H2,1H3/p+1/b18-14+,28-13+
InChIKeyXMSCKZBBKUYPQG-YFIGMEBMSA-O
XLogP4.18
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]quinazolin-2-amine
CID 162394494
7-Methyl-2-[(7-methylcinnolin-6-yl)amino]-9-(oxan-4-yl)purin-8-one
CID 146275586
1-(3-Fluorophenyl)-3-(3-((7-(1-methyl-1H-pyrazol-4-yl)quinazolin-4-yl)amino)phenyl)urea
CID 154573766
1-(3-Fluorophenyl)-3-[4-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea
CID 162666547
2-[2-[[5-Methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]spiro[2.2]pentane-2-carbonitrile
CID 166631949
1-[2-[[5-Methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]cyclopropane-1-carbonitrile
CID 166632787
5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine
CID 17747139
4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methylpropoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747208
N-[1-(3-Fluoro-benzyl)-1H-indazol-5-yl]-5-[morpholin-4-yliminomethyl]-pyrimidine-4,6-diamine
CID 24897277
(R,E)-N4-(1-(3-fluorobenzyl)-1H-indazol-5-yl)-5-((2-(methoxymethyl)pyrrolidin-1-ylimino)methyl)pyrimidine-4,6-diamine
CID 24897279
(S)-N4-(1-(3-fluorobenzyl)-1H-indazol-5-yl)-5-((2-(methoxymethyl)pyrrolidin-1-ylimino)methyl)pyrimidine-4,6-diamine
CID 24897280
4-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]-1-N-(oxan-4-yl)cyclohexane-1,4-diamine
CID 78357764

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[4-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinazolin-7-yl]-3-iminoprop-1-enyl]-methylazanium?
The IUPAC name of [(Z)-2-[4-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinazolin-7-yl]-3-iminoprop-1-enyl]-methylazanium (CID 169231242) is [(Z)-2-[4-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinazolin-7-yl]-3-iminoprop-1-enyl]-methylazanium.
What is the SMILES notation for [(Z)-2-[4-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinazolin-7-yl]-3-iminoprop-1-enyl]-methylazanium?
The canonical SMILES for [(Z)-2-[4-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinazolin-7-yl]-3-iminoprop-1-enyl]-methylazanium is [H]/N=C/C(=C\[NH2+]C)c1ccc2c(-c3cn(C4CCCCO4)nc3-c3ccccc3F)ncnc2c1.
What is the InChIKey of [(Z)-2-[4-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinazolin-7-yl]-3-iminoprop-1-enyl]-methylazanium?
The InChIKey is XMSCKZBBKUYPQG-YFIGMEBMSA-O. The full InChI is InChI=1S/C26H25FN6O/c1-29-14-18(13-28)17-9-10-20-23(12-17)30-16-31-25(20)21-15-33(24-8-4-5-11-34-24)32-26(21)19-6-2-3-7-22(19)27/h2-3,6-7,9-10,12-16,24,28-29H,4-5,8,11H2,1H3/p+1/b18-14+,28-13+.
What are the key properties of [(Z)-2-[4-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinazolin-7-yl]-3-iminoprop-1-enyl]-methylazanium?
[(Z)-2-[4-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinazolin-7-yl]-3-iminoprop-1-enyl]-methylazanium has a molecular weight of 457.53 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[4-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinazolin-7-yl]-3-iminoprop-1-enyl]-methylazanium is sourced from PubChem (CID 169231242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).