7-[3-[(3-fluoropyrrolidin-1-yl)methyl]cyclobutyl]-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C27H34FN5O2 — CID 67035206

IUPAC7-[3-[(3-fluoropyrrolidin-1-yl)methyl]cyclobutyl]-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1cccc(OCC3CCCCO3)c1)cn2C1CC(CN2CCC(F)C2)C1
InChIInChI=1S/C27H34FN5O2/c28-20-7-8-32(14-20)13-18-10-21(11-18)33-15-24(25-26(29)30-17-31-27(25)33)19-4-3-6-22(12-19)35-16-23-5-1-2-9-34-23/h3-4,6,12,15,17-18,20-21,23H,1-2,5,7-11,13-14,16H2,(H2,29,30,31)
InChIKeyDMHADHAJAGILDJ-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.62
Rot. Bonds7

About 7-[3-[(3-fluoropyrrolidin-1-yl)methyl]cyclobutyl]-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[3-[(3-fluoropyrrolidin-1-yl)methyl]cyclobutyl]-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 67035206) has the molecular formula C27H34FN5O2 and a molecular weight of 479.60 g/mol. Its IUPAC name is 7-[3-[(3-fluoropyrrolidin-1-yl)methyl]cyclobutyl]-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[3-[(3-fluoropyrrolidin-1-yl)methyl]cyclobutyl]-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID67035206
Molecular FormulaC27H34FN5O2
Molecular Weight479.60 g/mol
Exact Mass479.27
IUPAC Name7-[3-[(3-fluoropyrrolidin-1-yl)methyl]cyclobutyl]-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1cccc(OCC3CCCCO3)c1)cn2C1CC(CN2CCC(F)C2)C1
InChIInChI=1S/C27H34FN5O2/c28-20-7-8-32(14-20)13-18-10-21(11-18)33-15-24(25-26(29)30-17-31-27(25)33)19-4-3-6-22(12-19)35-16-23-5-1-2-9-34-23/h3-4,6,12,15,17-18,20-21,23H,1-2,5,7-11,13-14,16H2,(H2,29,30,31)
InChIKeyDMHADHAJAGILDJ-UHFFFAOYSA-N
XLogP4.62
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 67980322
methyl (2R)-1-[[3-[4-amino-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxylate
CID 67980636
5-[3-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-7-[3-[(3-fluoroazetidin-1-yl)methyl]cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 67035307
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-5,5-dimethyloxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 67035992
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-propoxyethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 127034464
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-[diethoxy(methylidene)-λ5-phosphanyl]ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 157199343
7-[3-[(3-fluoroazetidin-1-yl)methyl]cyclobutyl]-5-[3-(oxan-2-ylmethoxy)phenyl]-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-amine
CID 142790046
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-methylsulfanylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156816520
(2R)-1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxamide
CID 67238558
(2S)-1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxamide
CID 67237500
7-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 67980812
1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-2-methylpyrrolidine-2-carboxamide
CID 67980377

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(3-fluoropyrrolidin-1-yl)methyl]cyclobutyl]-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[3-[(3-fluoropyrrolidin-1-yl)methyl]cyclobutyl]-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 67035206) is 7-[3-[(3-fluoropyrrolidin-1-yl)methyl]cyclobutyl]-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[3-[(3-fluoropyrrolidin-1-yl)methyl]cyclobutyl]-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[3-[(3-fluoropyrrolidin-1-yl)methyl]cyclobutyl]-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1cccc(OCC3CCCCO3)c1)cn2C1CC(CN2CCC(F)C2)C1.
What is the InChIKey of 7-[3-[(3-fluoropyrrolidin-1-yl)methyl]cyclobutyl]-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is DMHADHAJAGILDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O2/c28-20-7-8-32(14-20)13-18-10-21(11-18)33-15-24(25-26(29)30-17-31-27(25)33)19-4-3-6-22(12-19)35-16-23-5-1-2-9-34-23/h3-4,6,12,15,17-18,20-21,23H,1-2,5,7-11,13-14,16H2,(H2,29,30,31).
What are the key properties of 7-[3-[(3-fluoropyrrolidin-1-yl)methyl]cyclobutyl]-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[3-[(3-fluoropyrrolidin-1-yl)methyl]cyclobutyl]-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 479.60 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(3-fluoropyrrolidin-1-yl)methyl]cyclobutyl]-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 67035206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).