(2R,3R,4R)-2-[4-amino-5-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

C21H20FN5O4 — CID 142484292

IUPAC(2R,3R,4R)-2-[4-amino-5-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESCN1CCOc2c1ccc(F)c2C#Cc1cn([C@@H]2OC[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C21H20FN5O4/c1-26-6-7-30-18-12(13(22)4-5-14(18)26)3-2-11-8-27(21-17(29)15(28)9-31-21)20-16(11)19(23)24-10-25-20/h4-5,8,10,15,17,21,28-29H,6-7,9H2,1H3,(H2,23,24,25)/t15-,17-,21-/m1/s1
InChIKeyOMSPRZQCMQSQCQ-QLVMHMETSA-N
MW425.42 g/mol
LogP0.63
Rot. Bonds1

About (2R,3R,4R)-2-[4-amino-5-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

(2R,3R,4R)-2-[4-amino-5-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 142484292) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is (2R,3R,4R)-2-[4-amino-5-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-2-[4-amino-5-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
PubChem CID142484292
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC Name(2R,3R,4R)-2-[4-amino-5-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESCN1CCOc2c1ccc(F)c2C#Cc1cn([C@@H]2OC[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C21H20FN5O4/c1-26-6-7-30-18-12(13(22)4-5-14(18)26)3-2-11-8-27(21-17(29)15(28)9-31-21)20-16(11)19(23)24-10-25-20/h4-5,8,10,15,17,21,28-29H,6-7,9H2,1H3,(H2,23,24,25)/t15-,17-,21-/m1/s1
InChIKeyOMSPRZQCMQSQCQ-QLVMHMETSA-N
XLogP0.63
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R,3R,4R)-2-[4-amino-5-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-[4-amino-5-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4R)-2-[4-amino-5-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 142484292) is (2R,3R,4R)-2-[4-amino-5-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-2-[4-amino-5-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R)-2-[4-amino-5-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is CN1CCOc2c1ccc(F)c2C#Cc1cn([C@@H]2OC[C@@H](O)[C@H]2O)c2ncnc(N)c12.
What is the InChIKey of (2R,3R,4R)-2-[4-amino-5-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The InChIKey is OMSPRZQCMQSQCQ-QLVMHMETSA-N. The full InChI is InChI=1S/C21H20FN5O4/c1-26-6-7-30-18-12(13(22)4-5-14(18)26)3-2-11-8-27(21-17(29)15(28)9-31-21)20-16(11)19(23)24-10-25-20/h4-5,8,10,15,17,21,28-29H,6-7,9H2,1H3,(H2,23,24,25)/t15-,17-,21-/m1/s1.
What are the key properties of (2R,3R,4R)-2-[4-amino-5-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
(2R,3R,4R)-2-[4-amino-5-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 425.42 g/mol, XLogP of 0.63, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-[4-amino-5-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 142484292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).