cyclopropyl-[(3S)-3-[[9-ethyl-8-(3-fluoro-4-methoxyphenoxy)purin-6-yl]amino]pyrrolidin-1-yl]methanone

C22H25FN6O3 — CID 90168834

IUPACcyclopropyl-[(3S)-3-[[9-ethyl-8-(3-fluoro-4-methoxyphenoxy)purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1c(Oc2ccc(OC)c(F)c2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C22H25FN6O3/c1-3-29-20-18(27-22(29)32-15-6-7-17(31-2)16(23)10-15)19(24-12-25-20)26-14-8-9-28(11-14)21(30)13-4-5-13/h6-7,10,12-14H,3-5,8-9,11H2,1-2H3,(H,24,25,26)/t14-/m0/s1
InChIKeyYURNEPKYQNDHAG-AWEZNQCLSA-N
MW440.48 g/mol
LogP3.21
Rot. Bonds7

About cyclopropyl-[(3S)-3-[[9-ethyl-8-(3-fluoro-4-methoxyphenoxy)purin-6-yl]amino]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[9-ethyl-8-(3-fluoro-4-methoxyphenoxy)purin-6-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 90168834) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[9-ethyl-8-(3-fluoro-4-methoxyphenoxy)purin-6-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[9-ethyl-8-(3-fluoro-4-methoxyphenoxy)purin-6-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID90168834
Molecular FormulaC22H25FN6O3
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC Namecyclopropyl-[(3S)-3-[[9-ethyl-8-(3-fluoro-4-methoxyphenoxy)purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1c(Oc2ccc(OC)c(F)c2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C22H25FN6O3/c1-3-29-20-18(27-22(29)32-15-6-7-17(31-2)16(23)10-15)19(24-12-25-20)26-14-8-9-28(11-14)21(30)13-4-5-13/h6-7,10,12-14H,3-5,8-9,11H2,1-2H3,(H,24,25,26)/t14-/m0/s1
InChIKeyYURNEPKYQNDHAG-AWEZNQCLSA-N
XLogP3.21
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[9-ethyl-8-(3-fluoro-4-methoxyphenoxy)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[[9-ethyl-8-(3-fluoro-4-methoxyphenoxy)purin-6-yl]amino]pyrrolidin-1-yl]methanone (CID 90168834) is cyclopropyl-[(3S)-3-[[9-ethyl-8-(3-fluoro-4-methoxyphenoxy)purin-6-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[[9-ethyl-8-(3-fluoro-4-methoxyphenoxy)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[9-ethyl-8-(3-fluoro-4-methoxyphenoxy)purin-6-yl]amino]pyrrolidin-1-yl]methanone is CCn1c(Oc2ccc(OC)c(F)c2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21.
What is the InChIKey of cyclopropyl-[(3S)-3-[[9-ethyl-8-(3-fluoro-4-methoxyphenoxy)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is YURNEPKYQNDHAG-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-3-29-20-18(27-22(29)32-15-6-7-17(31-2)16(23)10-15)19(24-12-25-20)26-14-8-9-28(11-14)21(30)13-4-5-13/h6-7,10,12-14H,3-5,8-9,11H2,1-2H3,(H,24,25,26)/t14-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[9-ethyl-8-(3-fluoro-4-methoxyphenoxy)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[[9-ethyl-8-(3-fluoro-4-methoxyphenoxy)purin-6-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 440.48 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[[9-ethyl-8-(3-fluoro-4-methoxyphenoxy)purin-6-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90168834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).