(2S,3S,4R,5R)-2-[(1R)-6-chloro-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C20H19ClFN3O4 — CID 139488164

IUPAC(2S,3S,4R,5R)-2-[(1R)-6-chloro-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCCc3c2ccc(Cl)c3F)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H19ClFN3O4/c1-9-10-4-6-25(19(10)24-8-23-9)20-16(27)15(26)18(29-20)17-12-2-3-13(21)14(22)11(12)5-7-28-17/h2-4,6,8,15-18,20,26-27H,5,7H2,1H3/t15-,16+,17+,18-,20+/m0/s1
InChIKeyOYQCVGQLLAQRPR-ILRSOXBSSA-N
MW419.84 g/mol
LogP2.47
Rot. Bonds2

About (2S,3S,4R,5R)-2-[(1R)-6-chloro-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2S,3S,4R,5R)-2-[(1R)-6-chloro-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 139488164) has the molecular formula C20H19ClFN3O4 and a molecular weight of 419.84 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[(1R)-6-chloro-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[(1R)-6-chloro-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID139488164
Molecular FormulaC20H19ClFN3O4
Molecular Weight419.84 g/mol
Exact Mass419.10
IUPAC Name(2S,3S,4R,5R)-2-[(1R)-6-chloro-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCCc3c2ccc(Cl)c3F)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H19ClFN3O4/c1-9-10-4-6-25(19(10)24-8-23-9)20-16(27)15(26)18(29-20)17-12-2-3-13(21)14(22)11(12)5-7-28-17/h2-4,6,8,15-18,20,26-27H,5,7H2,1H3/t15-,16+,17+,18-,20+/m0/s1
InChIKeyOYQCVGQLLAQRPR-ILRSOXBSSA-N
XLogP2.47
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R,5R)-2-[(1R)-6-chloro-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(5R)-5-C-(4-Chlorophenyl)-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 122497020
Prmt5-IN-2
CID 122497021
US10428104, Example 112
CID 122497045
US11220524, Example 20
CID 154029228
2-[[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetaldehyde
CID 138753159
Prmt5-IN-14
CID 137479770
(2S,3S,4R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 168274283
(2R,3R,4S,5R)-2-(5-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44194596
(2R,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122482709
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(2,2-dimethoxyethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135308090
US10711007, Example 22
CID 139488372
US10711007, Example 68
CID 139488381

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[(1R)-6-chloro-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-[(1R)-6-chloro-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 139488164) is (2S,3S,4R,5R)-2-[(1R)-6-chloro-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-[(1R)-6-chloro-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-[(1R)-6-chloro-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCCc3c2ccc(Cl)c3F)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-[(1R)-6-chloro-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is OYQCVGQLLAQRPR-ILRSOXBSSA-N. The full InChI is InChI=1S/C20H19ClFN3O4/c1-9-10-4-6-25(19(10)24-8-23-9)20-16(27)15(26)18(29-20)17-12-2-3-13(21)14(22)11(12)5-7-28-17/h2-4,6,8,15-18,20,26-27H,5,7H2,1H3/t15-,16+,17+,18-,20+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-[(1R)-6-chloro-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2S,3S,4R,5R)-2-[(1R)-6-chloro-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 419.84 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[(1R)-6-chloro-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 139488164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).