1-[4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one

C25H27FN6O4 — CID 164570044

IUPAC1-[4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one
SMILESCCCC(=O)c1cn([C@@H]2O[C@H](COc3ccc4ccc(NC)nc4c3)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIInChI=1S/C25H27FN6O4/c1-3-4-17(33)15-10-32(24-20(15)23(27)29-12-30-24)25-21(26)22(34)18(36-25)11-35-14-7-5-13-6-8-19(28-2)31-16(13)9-14/h5-10,12,18,21-22,25,34H,3-4,11H2,1-2H3,(H,28,31)(H2,27,29,30)/t18-,21+,22-,25-/m1/s1
InChIKeyNZWWSIRCSOACHD-LALUYCJQSA-N
MW494.53 g/mol
LogP3.26
Rot. Bonds8

About 1-[4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one

1-[4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one (PubChem CID 164570044) has the molecular formula C25H27FN6O4 and a molecular weight of 494.53 g/mol. Its IUPAC name is 1-[4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one
PubChem CID164570044
Molecular FormulaC25H27FN6O4
Molecular Weight494.53 g/mol
Exact Mass494.21
IUPAC Name1-[4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one
SMILESCCCC(=O)c1cn([C@@H]2O[C@H](COc3ccc4ccc(NC)nc4c3)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIInChI=1S/C25H27FN6O4/c1-3-4-17(33)15-10-32(24-20(15)23(27)29-12-30-24)25-21(26)22(34)18(36-25)11-35-14-7-5-13-6-8-19(28-2)31-16(13)9-14/h5-10,12,18,21-22,25,34H,3-4,11H2,1-2H3,(H,28,31)(H2,27,29,30)/t18-,21+,22-,25-/m1/s1
InChIKeyNZWWSIRCSOACHD-LALUYCJQSA-N
XLogP3.26
TPSA137.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 166627257
(2R,3R,4S,5R)-5-[4-amino-5-[(dimethylamino)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol
CID 166634009
4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 512291
(2R,3R,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(2-bicyclo[1.1.1]pentanylamino)quinazolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol
CID 166626134
7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine
CID 166776556
(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-4-fluorooxolan-3-ol
CID 166636006
(2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 157467125
(2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[7-(methylamino)pyrido[2,3-d]pyrimidin-2-yl]oxymethyl]oxolane-3,4-diol
CID 166632717
(2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol
CID 155185658
[(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 164929802
(2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 140901665
(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 155745123

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one?
The IUPAC name of 1-[4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one (CID 164570044) is 1-[4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one.
What is the SMILES notation for 1-[4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one?
The canonical SMILES for 1-[4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one is CCCC(=O)c1cn([C@@H]2O[C@H](COc3ccc4ccc(NC)nc4c3)[C@@H](O)[C@@H]2F)c2ncnc(N)c12.
What is the InChIKey of 1-[4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one?
The InChIKey is NZWWSIRCSOACHD-LALUYCJQSA-N. The full InChI is InChI=1S/C25H27FN6O4/c1-3-4-17(33)15-10-32(24-20(15)23(27)29-12-30-24)25-21(26)22(34)18(36-25)11-35-14-7-5-13-6-8-19(28-2)31-16(13)9-14/h5-10,12,18,21-22,25,34H,3-4,11H2,1-2H3,(H,28,31)(H2,27,29,30)/t18-,21+,22-,25-/m1/s1.
What are the key properties of 1-[4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one?
1-[4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one has a molecular weight of 494.53 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one is sourced from PubChem (CID 164570044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).