(2S,3S,4R,5R)-2-[(1R)-1-[2-(aminomethyl)-4,5-difluorophenyl]-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C20H22F2N4O4 — CID 135318284

IUPAC(2S,3S,4R,5R)-2-[(1R)-1-[2-(aminomethyl)-4,5-difluorophenyl]-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2cc(F)c(F)cc2CN)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H22F2N4O4/c1-9-11-3-4-26(18(11)25-8-24-9)19-16(28)15(27)17(30-19)20(2,29)12-6-14(22)13(21)5-10(12)7-23/h3-6,8,15-17,19,27-29H,7,23H2,1-2H3/t15-,16+,17-,19+,20+/m0/s1
InChIKeyKVRSXJLEQNSJPV-YQXATGRUSA-N
MW420.42 g/mol
LogP1.00
Rot. Bonds4

About (2S,3S,4R,5R)-2-[(1R)-1-[2-(aminomethyl)-4,5-difluorophenyl]-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2S,3S,4R,5R)-2-[(1R)-1-[2-(aminomethyl)-4,5-difluorophenyl]-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 135318284) has the molecular formula C20H22F2N4O4 and a molecular weight of 420.42 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[(1R)-1-[2-(aminomethyl)-4,5-difluorophenyl]-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[(1R)-1-[2-(aminomethyl)-4,5-difluorophenyl]-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID135318284
Molecular FormulaC20H22F2N4O4
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Name(2S,3S,4R,5R)-2-[(1R)-1-[2-(aminomethyl)-4,5-difluorophenyl]-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2cc(F)c(F)cc2CN)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H22F2N4O4/c1-9-11-3-4-26(18(11)25-8-24-9)19-16(28)15(27)17(30-19)20(2,29)12-6-14(22)13(21)5-10(12)7-23/h3-6,8,15-17,19,27-29H,7,23H2,1-2H3/t15-,16+,17-,19+,20+/m0/s1
InChIKeyKVRSXJLEQNSJPV-YQXATGRUSA-N
XLogP1.00
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4R,5R)-2-[(1R)-1-[2-(aminomethyl)-4,5-difluorophenyl]-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol with MolForge

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Related Compounds

(2S,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496783
2-[1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496833
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3,4-difluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol
CID 139538548
2-[amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496916
(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 159193061
(2R,3S,4R,5R)-2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139519011
(2R,3S,4R,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139519001
(2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496932
(2S,3S,4R,5R)-2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135316673
(2S,3S,4R,5R)-2-[(1R)-1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307510
2-[cyclopropyl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139538535
(2R,3R,5S)-5-[(R)-(3-fluorophenyl)-hydroxymethyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
CID 163496401

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[(1R)-1-[2-(aminomethyl)-4,5-difluorophenyl]-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-[(1R)-1-[2-(aminomethyl)-4,5-difluorophenyl]-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 135318284) is (2S,3S,4R,5R)-2-[(1R)-1-[2-(aminomethyl)-4,5-difluorophenyl]-1-hydroxyethyl]-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)-1-[2-(aminomethyl)-4,5-difluorophenyl]-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-[(1R)-1-[2-(aminomethyl)-4,5-difluorophenyl]-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2cc(F)c(F)cc2CN)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-[(1R)-1-[2-(aminomethyl)-4,5-difluorophenyl]-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is KVRSXJLEQNSJPV-YQXATGRUSA-N. The full InChI is InChI=1S/C20H22F2N4O4/c1-9-11-3-4-26(18(11)25-8-24-9)19-16(28)15(27)17(30-19)20(2,29)12-6-14(22)13(21)5-10(12)7-23/h3-6,8,15-17,19,27-29H,7,23H2,1-2H3/t15-,16+,17-,19+,20+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-[(1R)-1-[2-(aminomethyl)-4,5-difluorophenyl]-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2S,3S,4R,5R)-2-[(1R)-1-[2-(aminomethyl)-4,5-difluorophenyl]-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 420.42 g/mol, XLogP of 1.00, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[(1R)-1-[2-(aminomethyl)-4,5-difluorophenyl]-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 135318284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).