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

C25H27FN6O4 — CID 166626031

IUPAC(2R,3R,4S,5R)-5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-3-ol
SMILESCNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc([C@@H]5CCCO5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIInChI=1S/C25H27FN6O4/c1-28-19-7-5-13-4-6-14(9-16(13)31-19)35-11-18-22(33)21(26)25(36-18)32-10-15(17-3-2-8-34-17)20-23(27)29-12-30-24(20)32/h4-7,9-10,12,17-18,21-22,25,33H,2-3,8,11H2,1H3,(H,28,31)(H2,27,29,30)/t17-,18+,21-,22+,25+/m0/s1
InChIKeyPVULNZOSBJJNKR-WYXMULISSA-N
MW494.53 g/mol
LogP3.13
Rot. Bonds6

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

(2R,3R,4S,5R)-5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-3-ol (PubChem CID 166626031) has the molecular formula C25H27FN6O4 and a molecular weight of 494.53 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-3-ol
PubChem CID166626031
Molecular FormulaC25H27FN6O4
Molecular Weight494.53 g/mol
Exact Mass494.21
IUPAC Name(2R,3R,4S,5R)-5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-3-ol
SMILESCNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc([C@@H]5CCCO5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIInChI=1S/C25H27FN6O4/c1-28-19-7-5-13-4-6-14(9-16(13)31-19)35-11-18-22(33)21(26)25(36-18)32-10-15(17-3-2-8-34-17)20-23(27)29-12-30-24(20)32/h4-7,9-10,12,17-18,21-22,25,33H,2-3,8,11H2,1H3,(H,28,31)(H2,27,29,30)/t17-,18+,21-,22+,25+/m0/s1
InChIKeyPVULNZOSBJJNKR-WYXMULISSA-N
XLogP3.13
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-3-ol?
The IUPAC name of (2R,3R,4S,5R)-5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-3-ol (CID 166626031) is (2R,3R,4S,5R)-5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R)-5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-3-ol?
The canonical SMILES for (2R,3R,4S,5R)-5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-3-ol is CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc([C@@H]5CCCO5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1.
What is the InChIKey of (2R,3R,4S,5R)-5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-3-ol?
The InChIKey is PVULNZOSBJJNKR-WYXMULISSA-N. The full InChI is InChI=1S/C25H27FN6O4/c1-28-19-7-5-13-4-6-14(9-16(13)31-19)35-11-18-22(33)21(26)25(36-18)32-10-15(17-3-2-8-34-17)20-23(27)29-12-30-24(20)32/h4-7,9-10,12,17-18,21-22,25,33H,2-3,8,11H2,1H3,(H,28,31)(H2,27,29,30)/t17-,18+,21-,22+,25+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-3-ol?
(2R,3R,4S,5R)-5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-3-ol has a molecular weight of 494.53 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-3-ol is sourced from PubChem (CID 166626031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).