7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine

C26H24ClF3N6O — CID 58665908

IUPAC7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
SMILESC[C@H]1CN(Cc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4Cl)cc3n2)C[C@H](C)O1
InChIInChI=1S/C26H24ClF3N6O/c1-15-12-36(13-16(2)37-15)14-23-34-21-10-17(24-20(27)4-3-9-31-24)5-7-19(21)25(35-23)33-18-6-8-22(32-11-18)26(28,29)30/h3-11,15-16H,12-14H2,1-2H3,(H,33,34,35)/t15-,16-/m0/s1
InChIKeyPZVYYHLICPDDIO-HOTGVXAUSA-N
MW528.97 g/mol
LogP6.11
Rot. Bonds5

About 7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine

7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (PubChem CID 58665908) has the molecular formula C26H24ClF3N6O and a molecular weight of 528.97 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
PubChem CID58665908
Molecular FormulaC26H24ClF3N6O
Molecular Weight528.97 g/mol
Exact Mass528.17
IUPAC Name7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
SMILESC[C@H]1CN(Cc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4Cl)cc3n2)C[C@H](C)O1
InChIInChI=1S/C26H24ClF3N6O/c1-15-12-36(13-16(2)37-15)14-23-34-21-10-17(24-20(27)4-3-9-31-24)5-7-19(21)25(35-23)33-18-6-8-22(32-11-18)26(28,29)30/h3-11,15-16H,12-14H2,1-2H3,(H,33,34,35)/t15-,16-/m0/s1
InChIKeyPZVYYHLICPDDIO-HOTGVXAUSA-N
XLogP6.11
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.97
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The IUPAC name of 7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (CID 58665908) is 7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is C[C@H]1CN(Cc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4Cl)cc3n2)C[C@H](C)O1.
What is the InChIKey of 7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The InChIKey is PZVYYHLICPDDIO-HOTGVXAUSA-N. The full InChI is InChI=1S/C26H24ClF3N6O/c1-15-12-36(13-16(2)37-15)14-23-34-21-10-17(24-20(27)4-3-9-31-24)5-7-19(21)25(35-23)33-18-6-8-22(32-11-18)26(28,29)30/h3-11,15-16H,12-14H2,1-2H3,(H,33,34,35)/t15-,16-/m0/s1.
What are the key properties of 7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine has a molecular weight of 528.97 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 58665908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).