2-methoxy-5-[4-[[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile

C22H19F3N6O2 — CID 155560222

IUPAC2-methoxy-5-[4-[[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile
SMILESCOc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)C(F)(F)F)C4)c3c2)cc1C#N
InChIInChI=1S/C22H19F3N6O2/c1-33-20-14(9-26)7-15(10-27-20)13-4-5-18-17(8-13)19(29-12-28-18)30-16-3-2-6-31(11-16)21(32)22(23,24)25/h4-5,7-8,10,12,16H,2-3,6,11H2,1H3,(H,28,29,30)/t16-/m0/s1
InChIKeyUEXWDCUEKKBNPU-INIZCTEOSA-N
MW456.43 g/mol
LogP3.54
Rot. Bonds4

About 2-methoxy-5-[4-[[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile

2-methoxy-5-[4-[[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile (PubChem CID 155560222) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 2-methoxy-5-[4-[[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-methoxy-5-[4-[[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile
PubChem CID155560222
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name2-methoxy-5-[4-[[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile
SMILESCOc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)C(F)(F)F)C4)c3c2)cc1C#N
InChIInChI=1S/C22H19F3N6O2/c1-33-20-14(9-26)7-15(10-27-20)13-4-5-18-17(8-13)19(29-12-28-18)30-16-3-2-6-31(11-16)21(32)22(23,24)25/h4-5,7-8,10,12,16H,2-3,6,11H2,1H3,(H,28,29,30)/t16-/m0/s1
InChIKeyUEXWDCUEKKBNPU-INIZCTEOSA-N
XLogP3.54
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[4-[[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-methoxy-5-[4-[[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile (CID 155560222) is 2-methoxy-5-[4-[[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-methoxy-5-[4-[[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-methoxy-5-[4-[[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile is COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)C(F)(F)F)C4)c3c2)cc1C#N.
What is the InChIKey of 2-methoxy-5-[4-[[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile?
The InChIKey is UEXWDCUEKKBNPU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-33-20-14(9-26)7-15(10-27-20)13-4-5-18-17(8-13)19(29-12-28-18)30-16-3-2-6-31(11-16)21(32)22(23,24)25/h4-5,7-8,10,12,16H,2-3,6,11H2,1H3,(H,28,29,30)/t16-/m0/s1.
What are the key properties of 2-methoxy-5-[4-[[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile?
2-methoxy-5-[4-[[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile has a molecular weight of 456.43 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[4-[[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 155560222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).