ethyl 2-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]piperidin-1-yl]acetate

C24H26F3N5O3 — CID 155526104

IUPACethyl 2-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC[C@H](Nc2ncnc3ccc(-c4cnc(OC)c(C(F)(F)F)c4)cc23)C1
InChIInChI=1S/C24H26F3N5O3/c1-3-35-21(33)13-32-8-4-5-17(12-32)31-22-18-9-15(6-7-20(18)29-14-30-22)16-10-19(24(25,26)27)23(34-2)28-11-16/h6-7,9-11,14,17H,3-5,8,12-13H2,1-2H3,(H,29,30,31)/t17-/m0/s1
InChIKeyFKHNBPVGERQXIT-KRWDZBQOSA-N
MW489.50 g/mol
LogP4.16
Rot. Bonds7

About ethyl 2-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]piperidin-1-yl]acetate

ethyl 2-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]piperidin-1-yl]acetate (PubChem CID 155526104) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]piperidin-1-yl]acetate
PubChem CID155526104
Molecular FormulaC24H26F3N5O3
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC Nameethyl 2-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC[C@H](Nc2ncnc3ccc(-c4cnc(OC)c(C(F)(F)F)c4)cc23)C1
InChIInChI=1S/C24H26F3N5O3/c1-3-35-21(33)13-32-8-4-5-17(12-32)31-22-18-9-15(6-7-20(18)29-14-30-22)16-10-19(24(25,26)27)23(34-2)28-11-16/h6-7,9-11,14,17H,3-5,8,12-13H2,1-2H3,(H,29,30,31)/t17-/m0/s1
InChIKeyFKHNBPVGERQXIT-KRWDZBQOSA-N
XLogP4.16
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]piperidin-1-yl]acetate (CID 155526104) is ethyl 2-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]piperidin-1-yl]acetate is CCOC(=O)CN1CCC[C@H](Nc2ncnc3ccc(-c4cnc(OC)c(C(F)(F)F)c4)cc23)C1.
What is the InChIKey of ethyl 2-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]piperidin-1-yl]acetate?
The InChIKey is FKHNBPVGERQXIT-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26F3N5O3/c1-3-35-21(33)13-32-8-4-5-17(12-32)31-22-18-9-15(6-7-20(18)29-14-30-22)16-10-19(24(25,26)27)23(34-2)28-11-16/h6-7,9-11,14,17H,3-5,8,12-13H2,1-2H3,(H,29,30,31)/t17-/m0/s1.
What are the key properties of ethyl 2-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]piperidin-1-yl]acetate?
ethyl 2-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]piperidin-1-yl]acetate has a molecular weight of 489.50 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]amino]piperidin-1-yl]acetate is sourced from PubChem (CID 155526104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).