2-[4-[[2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]-2-methylpropanenitrile

C26H22F3N5O — CID 10480147

IUPAC2-[4-[[2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]-2-methylpropanenitrile
SMILESCOCc1nc(Nc2ccc(C(C)(C)C#N)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C26H22F3N5O/c1-25(2,15-30)17-7-9-18(10-8-17)32-24-19-11-6-16(13-21(19)33-22(34-24)14-35-3)23-20(26(27,28)29)5-4-12-31-23/h4-13H,14H2,1-3H3,(H,32,33,34)
InChIKeyJJKGTEGYHQAXER-UHFFFAOYSA-N
MW477.49 g/mol
LogP6.40
Rot. Bonds6

About 2-[4-[[2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]-2-methylpropanenitrile

2-[4-[[2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]-2-methylpropanenitrile (PubChem CID 10480147) has the molecular formula C26H22F3N5O and a molecular weight of 477.49 g/mol. Its IUPAC name is 2-[4-[[2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[[2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]-2-methylpropanenitrile
PubChem CID10480147
Molecular FormulaC26H22F3N5O
Molecular Weight477.49 g/mol
Exact Mass477.18
IUPAC Name2-[4-[[2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]-2-methylpropanenitrile
SMILESCOCc1nc(Nc2ccc(C(C)(C)C#N)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C26H22F3N5O/c1-25(2,15-30)17-7-9-18(10-8-17)32-24-19-11-6-16(13-21(19)33-22(34-24)14-35-3)23-20(26(27,28)29)5-4-12-31-23/h4-13H,14H2,1-3H3,(H,32,33,34)
InChIKeyJJKGTEGYHQAXER-UHFFFAOYSA-N
XLogP6.40
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]-2-methylpropanenitrile with MolForge

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Related Compounds

2-(methoxymethyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 11363965
2-(methoxymethyl)-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 22030435
2-(propan-2-yloxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 22030052
2-(2-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 22030363
N-[4-(fluoromethylsulfonyl)phenyl]-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 71137419
methyl 2-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetate
CID 142908972
3-[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol
CID 58683674
N-(4-tert-butylphenyl)-2-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 10216740
2-methyl-2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methylamino]propan-1-ol
CID 22030071
2-[[hexyl(pentyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 59650763
N-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]methanesulfonamide
CID 22030526
2-(1-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 87779877

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[[2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]-2-methylpropanenitrile (CID 10480147) is 2-[4-[[2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[[2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[[2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]-2-methylpropanenitrile is COCc1nc(Nc2ccc(C(C)(C)C#N)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of 2-[4-[[2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]-2-methylpropanenitrile?
The InChIKey is JJKGTEGYHQAXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O/c1-25(2,15-30)17-7-9-18(10-8-17)32-24-19-11-6-16(13-21(19)33-22(34-24)14-35-3)23-20(26(27,28)29)5-4-12-31-23/h4-13H,14H2,1-3H3,(H,32,33,34).
What are the key properties of 2-[4-[[2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]-2-methylpropanenitrile?
2-[4-[[2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]-2-methylpropanenitrile has a molecular weight of 477.49 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 10480147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).