7-[(1S)-3-[(6-ethyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine

C22H26FN5O — CID 166698294

IUPAC7-[(1S)-3-[(6-ethyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCc1cc2c(c(OC3CC[C@H](n4cc(F)c5c(N)ncnc54)C3)c1)CNCC2
InChIInChI=1S/C22H26FN5O/c1-2-13-7-14-5-6-25-10-17(14)19(8-13)29-16-4-3-15(9-16)28-11-18(23)20-21(24)26-12-27-22(20)28/h7-8,11-12,15-16,25H,2-6,9-10H2,1H3,(H2,24,26,27)/t15-,16?/m0/s1
InChIKeyVSEQVHONPRLWNK-VYRBHSGPSA-N
MW395.48 g/mol
LogP3.53
Rot. Bonds4

About 7-[(1S)-3-[(6-ethyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine

7-[(1S)-3-[(6-ethyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 166698294) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is 7-[(1S)-3-[(6-ethyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(1S)-3-[(6-ethyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID166698294
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Name7-[(1S)-3-[(6-ethyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCc1cc2c(c(OC3CC[C@H](n4cc(F)c5c(N)ncnc54)C3)c1)CNCC2
InChIInChI=1S/C22H26FN5O/c1-2-13-7-14-5-6-25-10-17(14)19(8-13)29-16-4-3-15(9-16)28-11-18(23)20-21(24)26-12-27-22(20)28/h7-8,11-12,15-16,25H,2-6,9-10H2,1H3,(H2,24,26,27)/t15-,16?/m0/s1
InChIKeyVSEQVHONPRLWNK-VYRBHSGPSA-N
XLogP3.53
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-3-[(6-ethyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(1S)-3-[(6-ethyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine (CID 166698294) is 7-[(1S)-3-[(6-ethyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(1S)-3-[(6-ethyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(1S)-3-[(6-ethyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine is CCc1cc2c(c(OC3CC[C@H](n4cc(F)c5c(N)ncnc54)C3)c1)CNCC2.
What is the InChIKey of 7-[(1S)-3-[(6-ethyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VSEQVHONPRLWNK-VYRBHSGPSA-N. The full InChI is InChI=1S/C22H26FN5O/c1-2-13-7-14-5-6-25-10-17(14)19(8-13)29-16-4-3-15(9-16)28-11-18(23)20-21(24)26-12-27-22(20)28/h7-8,11-12,15-16,25H,2-6,9-10H2,1H3,(H2,24,26,27)/t15-,16?/m0/s1.
What are the key properties of 7-[(1S)-3-[(6-ethyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine?
7-[(1S)-3-[(6-ethyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 395.48 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-3-[(6-ethyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166698294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).