3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[3-butan-2-yl-5-(difluoromethyl)-4-fluoro-2-methylphenoxy]cyclopentane-1,2-diol

C23H26F4N4O3 — CID 163495369

IUPAC3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[3-butan-2-yl-5-(difluoromethyl)-4-fluoro-2-methylphenoxy]cyclopentane-1,2-diol
SMILESCCC(C)c1c(C)c(OC2CC(n3cc(F)c4c(N)ncnc43)C(O)C2O)cc(C(F)F)c1F
InChIInChI=1S/C23H26F4N4O3/c1-4-9(2)16-10(3)14(5-11(18(16)25)21(26)27)34-15-6-13(19(32)20(15)33)31-7-12(24)17-22(28)29-8-30-23(17)31/h5,7-9,13,15,19-21,32-33H,4,6H2,1-3H3,(H2,28,29,30)
InChIKeyCQFZKIXKJZKSCJ-UHFFFAOYSA-N
MW482.48 g/mol
LogP4.17
Rot. Bonds6

About 3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[3-butan-2-yl-5-(difluoromethyl)-4-fluoro-2-methylphenoxy]cyclopentane-1,2-diol

3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[3-butan-2-yl-5-(difluoromethyl)-4-fluoro-2-methylphenoxy]cyclopentane-1,2-diol (PubChem CID 163495369) has the molecular formula C23H26F4N4O3 and a molecular weight of 482.48 g/mol. Its IUPAC name is 3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[3-butan-2-yl-5-(difluoromethyl)-4-fluoro-2-methylphenoxy]cyclopentane-1,2-diol.

Molecular Properties

Compound Name3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[3-butan-2-yl-5-(difluoromethyl)-4-fluoro-2-methylphenoxy]cyclopentane-1,2-diol
PubChem CID163495369
Molecular FormulaC23H26F4N4O3
Molecular Weight482.48 g/mol
Exact Mass482.19
IUPAC Name3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[3-butan-2-yl-5-(difluoromethyl)-4-fluoro-2-methylphenoxy]cyclopentane-1,2-diol
SMILESCCC(C)c1c(C)c(OC2CC(n3cc(F)c4c(N)ncnc43)C(O)C2O)cc(C(F)F)c1F
InChIInChI=1S/C23H26F4N4O3/c1-4-9(2)16-10(3)14(5-11(18(16)25)21(26)27)34-15-6-13(19(32)20(15)33)31-7-12(24)17-22(28)29-8-30-23(17)31/h5,7-9,13,15,19-21,32-33H,4,6H2,1-3H3,(H2,28,29,30)
InChIKeyCQFZKIXKJZKSCJ-UHFFFAOYSA-N
XLogP4.17
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[3-butan-2-yl-5-(difluoromethyl)-4-fluoro-2-methylphenoxy]cyclopentane-1,2-diol with MolForge

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Related Compounds

(1S,2S,3R,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(difluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol
CID 161000889
(1S,2S,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol
CID 166698370
(1S,2S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 162679535
(1S,2S,3R,5S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol
CID 163731978
(1S,2S,3S,5R)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(2,3-dihydro-1H-isoindol-4-yloxy)cyclopentane-1,2-diol
CID 158359676
5-fluoro-7-[4-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166698160
(1S,2S,3R,5S)-3-[3-(1-aminoethenyl)-4-fluoro-2-(methylideneamino)pyrrol-1-yl]-5-[[(4R)-6-(difluoromethyl)-5-fluoro-4-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol
CID 166698265
7-[(1S)-3-[(6-ethyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine
CID 166698294
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 72614501
(1S,2S,5R)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 166698228
7-[(1R,2R,3S,4S)-2,3-dimethyl-4-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 166698232
(3R)-2-[(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]butane-1,3-diol
CID 142854857

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[3-butan-2-yl-5-(difluoromethyl)-4-fluoro-2-methylphenoxy]cyclopentane-1,2-diol?
The IUPAC name of 3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[3-butan-2-yl-5-(difluoromethyl)-4-fluoro-2-methylphenoxy]cyclopentane-1,2-diol (CID 163495369) is 3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[3-butan-2-yl-5-(difluoromethyl)-4-fluoro-2-methylphenoxy]cyclopentane-1,2-diol.
What is the SMILES notation for 3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[3-butan-2-yl-5-(difluoromethyl)-4-fluoro-2-methylphenoxy]cyclopentane-1,2-diol?
The canonical SMILES for 3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[3-butan-2-yl-5-(difluoromethyl)-4-fluoro-2-methylphenoxy]cyclopentane-1,2-diol is CCC(C)c1c(C)c(OC2CC(n3cc(F)c4c(N)ncnc43)C(O)C2O)cc(C(F)F)c1F.
What is the InChIKey of 3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[3-butan-2-yl-5-(difluoromethyl)-4-fluoro-2-methylphenoxy]cyclopentane-1,2-diol?
The InChIKey is CQFZKIXKJZKSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N4O3/c1-4-9(2)16-10(3)14(5-11(18(16)25)21(26)27)34-15-6-13(19(32)20(15)33)31-7-12(24)17-22(28)29-8-30-23(17)31/h5,7-9,13,15,19-21,32-33H,4,6H2,1-3H3,(H2,28,29,30).
What are the key properties of 3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[3-butan-2-yl-5-(difluoromethyl)-4-fluoro-2-methylphenoxy]cyclopentane-1,2-diol?
3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[3-butan-2-yl-5-(difluoromethyl)-4-fluoro-2-methylphenoxy]cyclopentane-1,2-diol has a molecular weight of 482.48 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[3-butan-2-yl-5-(difluoromethyl)-4-fluoro-2-methylphenoxy]cyclopentane-1,2-diol is sourced from PubChem (CID 163495369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).