[4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone

C21H22F3N5O4 — CID 118286448

IUPAC[4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C21H22F3N5O4/c1-3-33-18-16-13(21(22,23)24)11-25-17(16)27-20(28-18)26-14-5-4-12(10-15(14)31-2)19(30)29-6-8-32-9-7-29/h4-5,10-11H,3,6-9H2,1-2H3,(H2,25,26,27,28)
InChIKeyZGJVSCMCFKGKEW-UHFFFAOYSA-N
MW465.43 g/mol
LogP3.60
Rot. Bonds6

About [4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone

[4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone (PubChem CID 118286448) has the molecular formula C21H22F3N5O4 and a molecular weight of 465.43 g/mol. Its IUPAC name is [4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
PubChem CID118286448
Molecular FormulaC21H22F3N5O4
Molecular Weight465.43 g/mol
Exact Mass465.16
IUPAC Name[4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C21H22F3N5O4/c1-3-33-18-16-13(21(22,23)24)11-25-17(16)27-20(28-18)26-14-5-4-12(10-15(14)31-2)19(30)29-6-8-32-9-7-29/h4-5,10-11H,3,6-9H2,1-2H3,(H2,25,26,27,28)
InChIKeyZGJVSCMCFKGKEW-UHFFFAOYSA-N
XLogP3.60
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone (CID 118286448) is [4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone is CCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12.
What is the InChIKey of [4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The InChIKey is ZGJVSCMCFKGKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O4/c1-3-33-18-16-13(21(22,23)24)11-25-17(16)27-20(28-18)26-14-5-4-12(10-15(14)31-2)19(30)29-6-8-32-9-7-29/h4-5,10-11H,3,6-9H2,1-2H3,(H2,25,26,27,28).
What are the key properties of [4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
[4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone has a molecular weight of 465.43 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 118286448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).