7-[5-[[5-(trifluoromethyl)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C21H18F3N5O2 — CID 170081693

IUPAC7-[5-[[5-(trifluoromethyl)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1ccn2C1CCC(COc2cc(C(F)(F)F)c3cccnc3c2)O1
InChIInChI=1S/C21H18F3N5O2/c22-21(23,24)16-8-13(9-17-14(16)2-1-6-26-17)30-10-12-3-4-18(31-12)29-7-5-15-19(25)27-11-28-20(15)29/h1-2,5-9,11-12,18H,3-4,10H2,(H2,25,27,28)
InChIKeyRBAWQNDTEQESLK-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.34
Rot. Bonds4

About 7-[5-[[5-(trifluoromethyl)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[5-[[5-(trifluoromethyl)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 170081693) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 7-[5-[[5-(trifluoromethyl)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[5-[[5-(trifluoromethyl)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID170081693
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name7-[5-[[5-(trifluoromethyl)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1ccn2C1CCC(COc2cc(C(F)(F)F)c3cccnc3c2)O1
InChIInChI=1S/C21H18F3N5O2/c22-21(23,24)16-8-13(9-17-14(16)2-1-6-26-17)30-10-12-3-4-18(31-12)29-7-5-15-19(25)27-11-28-20(15)29/h1-2,5-9,11-12,18H,3-4,10H2,(H2,25,27,28)
InChIKeyRBAWQNDTEQESLK-UHFFFAOYSA-N
XLogP4.34
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(2R,5S)-5-(quinolin-6-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166776326
7-[(2R,5S)-5-(quinolin-3-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166776309
7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine
CID 166776556
7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol
CID 178089083
5-methyl-7-[5-(quinolin-7-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637741
ethanamine;7-[5-(pyrrolidin-1-ylmethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 145365041
1-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 145183384
7-[5-[[2-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 130419247
7-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyloxolan-2-yl]methoxy]quinolin-2-amine
CID 137490903
7-[(2R,5S)-5-(1,9-diazaspiro[5.5]undecan-1-ylmethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 145365015
7-[5-[2-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]quinolin-7-yl)ethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155362922
7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(quinolin-7-yloxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637992

Frequently Asked Questions

What is the IUPAC name of 7-[5-[[5-(trifluoromethyl)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[5-[[5-(trifluoromethyl)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 170081693) is 7-[5-[[5-(trifluoromethyl)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[5-[[5-(trifluoromethyl)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[5-[[5-(trifluoromethyl)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1ccn2C1CCC(COc2cc(C(F)(F)F)c3cccnc3c2)O1.
What is the InChIKey of 7-[5-[[5-(trifluoromethyl)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is RBAWQNDTEQESLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c22-21(23,24)16-8-13(9-17-14(16)2-1-6-26-17)30-10-12-3-4-18(31-12)29-7-5-15-19(25)27-11-28-20(15)29/h1-2,5-9,11-12,18H,3-4,10H2,(H2,25,27,28).
What are the key properties of 7-[5-[[5-(trifluoromethyl)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[5-[[5-(trifluoromethyl)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 429.40 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[[5-(trifluoromethyl)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170081693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).