7-[(2R,3S,4R)-5-[[2-(3-aminoazetidin-1-yl)quinolin-7-yl]oxymethyl]-3-fluoro-4-methyloxolan-2-yl]-5-(3-methylpyrazol-1-yl)pyrrolo[2,3-d]pyrimidin-4-amine

C28H30FN9O2 — CID 167167093

IUPAC7-[(2R,3S,4R)-5-[[2-(3-aminoazetidin-1-yl)quinolin-7-yl]oxymethyl]-3-fluoro-4-methyloxolan-2-yl]-5-(3-methylpyrazol-1-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccn(-c2cn([C@@H]3OC(COc4ccc5ccc(N6CC(N)C6)nc5c4)[C@@H](C)[C@@H]3F)c3ncnc(N)c23)n1
InChIInChI=1S/C28H30FN9O2/c1-15-7-8-38(35-15)21-12-37(27-24(21)26(31)32-14-33-27)28-25(29)16(2)22(40-28)13-39-19-5-3-17-4-6-23(34-20(17)9-19)36-10-18(30)11-36/h3-9,12,14,16,18,22,25,28H,10-11,13,30H2,1-2H3,(H2,31,32,33)/t16-,22?,25+,28-/m1/s1
InChIKeyWZCNCZHJCUINKJ-KFYMNXPYSA-N
MW543.61 g/mol
LogP3.15
Rot. Bonds6

About 7-[(2R,3S,4R)-5-[[2-(3-aminoazetidin-1-yl)quinolin-7-yl]oxymethyl]-3-fluoro-4-methyloxolan-2-yl]-5-(3-methylpyrazol-1-yl)pyrrolo[2,3-d]pyrimidin-4-amine

7-[(2R,3S,4R)-5-[[2-(3-aminoazetidin-1-yl)quinolin-7-yl]oxymethyl]-3-fluoro-4-methyloxolan-2-yl]-5-(3-methylpyrazol-1-yl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 167167093) has the molecular formula C28H30FN9O2 and a molecular weight of 543.61 g/mol. Its IUPAC name is 7-[(2R,3S,4R)-5-[[2-(3-aminoazetidin-1-yl)quinolin-7-yl]oxymethyl]-3-fluoro-4-methyloxolan-2-yl]-5-(3-methylpyrazol-1-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(2R,3S,4R)-5-[[2-(3-aminoazetidin-1-yl)quinolin-7-yl]oxymethyl]-3-fluoro-4-methyloxolan-2-yl]-5-(3-methylpyrazol-1-yl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID167167093
Molecular FormulaC28H30FN9O2
Molecular Weight543.61 g/mol
Exact Mass543.25
IUPAC Name7-[(2R,3S,4R)-5-[[2-(3-aminoazetidin-1-yl)quinolin-7-yl]oxymethyl]-3-fluoro-4-methyloxolan-2-yl]-5-(3-methylpyrazol-1-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccn(-c2cn([C@@H]3OC(COc4ccc5ccc(N6CC(N)C6)nc5c4)[C@@H](C)[C@@H]3F)c3ncnc(N)c23)n1
InChIInChI=1S/C28H30FN9O2/c1-15-7-8-38(35-15)21-12-37(27-24(21)26(31)32-14-33-27)28-25(29)16(2)22(40-28)13-39-19-5-3-17-4-6-23(34-20(17)9-19)36-10-18(30)11-36/h3-9,12,14,16,18,22,25,28H,10-11,13,30H2,1-2H3,(H2,31,32,33)/t16-,22?,25+,28-/m1/s1
InChIKeyWZCNCZHJCUINKJ-KFYMNXPYSA-N
XLogP3.15
TPSA135.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 7-[(2R,3S,4R)-5-[[2-(3-aminoazetidin-1-yl)quinolin-7-yl]oxymethyl]-3-fluoro-4-methyloxolan-2-yl]-5-(3-methylpyrazol-1-yl)pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

(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
(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
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
(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,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-[[(5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinolin-2-amine
CID 166942521
5-methyl-7-[5-(quinolin-7-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637741
(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
7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine
CID 166776556
(2S,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(azetidin-1-yl)quinolin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxamide
CID 174001197
2-chloro-7-[[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinoline
CID 142528235
7-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyloxolan-2-yl]methoxy]quinolin-2-amine
CID 137490903

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3S,4R)-5-[[2-(3-aminoazetidin-1-yl)quinolin-7-yl]oxymethyl]-3-fluoro-4-methyloxolan-2-yl]-5-(3-methylpyrazol-1-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(2R,3S,4R)-5-[[2-(3-aminoazetidin-1-yl)quinolin-7-yl]oxymethyl]-3-fluoro-4-methyloxolan-2-yl]-5-(3-methylpyrazol-1-yl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 167167093) is 7-[(2R,3S,4R)-5-[[2-(3-aminoazetidin-1-yl)quinolin-7-yl]oxymethyl]-3-fluoro-4-methyloxolan-2-yl]-5-(3-methylpyrazol-1-yl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(2R,3S,4R)-5-[[2-(3-aminoazetidin-1-yl)quinolin-7-yl]oxymethyl]-3-fluoro-4-methyloxolan-2-yl]-5-(3-methylpyrazol-1-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(2R,3S,4R)-5-[[2-(3-aminoazetidin-1-yl)quinolin-7-yl]oxymethyl]-3-fluoro-4-methyloxolan-2-yl]-5-(3-methylpyrazol-1-yl)pyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccn(-c2cn([C@@H]3OC(COc4ccc5ccc(N6CC(N)C6)nc5c4)[C@@H](C)[C@@H]3F)c3ncnc(N)c23)n1.
What is the InChIKey of 7-[(2R,3S,4R)-5-[[2-(3-aminoazetidin-1-yl)quinolin-7-yl]oxymethyl]-3-fluoro-4-methyloxolan-2-yl]-5-(3-methylpyrazol-1-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WZCNCZHJCUINKJ-KFYMNXPYSA-N. The full InChI is InChI=1S/C28H30FN9O2/c1-15-7-8-38(35-15)21-12-37(27-24(21)26(31)32-14-33-27)28-25(29)16(2)22(40-28)13-39-19-5-3-17-4-6-23(34-20(17)9-19)36-10-18(30)11-36/h3-9,12,14,16,18,22,25,28H,10-11,13,30H2,1-2H3,(H2,31,32,33)/t16-,22?,25+,28-/m1/s1.
What are the key properties of 7-[(2R,3S,4R)-5-[[2-(3-aminoazetidin-1-yl)quinolin-7-yl]oxymethyl]-3-fluoro-4-methyloxolan-2-yl]-5-(3-methylpyrazol-1-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-[(2R,3S,4R)-5-[[2-(3-aminoazetidin-1-yl)quinolin-7-yl]oxymethyl]-3-fluoro-4-methyloxolan-2-yl]-5-(3-methylpyrazol-1-yl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 543.61 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3S,4R)-5-[[2-(3-aminoazetidin-1-yl)quinolin-7-yl]oxymethyl]-3-fluoro-4-methyloxolan-2-yl]-5-(3-methylpyrazol-1-yl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167167093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).