4-chloro-7-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine

C21H28ClFN4O5 — CID 23518324

IUPAC4-chloro-7-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESNc1nc(Cl)c2ccn([C@@H]3O[C@H](COC4CCCCO4)[C@@H](OC4CCCCO4)[C@H]3F)c2n1
InChIInChI=1S/C21H28ClFN4O5/c22-18-12-7-8-27(19(12)26-21(24)25-18)20-16(23)17(32-15-6-2-4-10-29-15)13(31-20)11-30-14-5-1-3-9-28-14/h7-8,13-17,20H,1-6,9-11H2,(H2,24,25,26)/t13-,14?,15?,16-,17-,20-/m1/s1
InChIKeyKZZRUIVCPJHTHA-PNHIXIMISA-N
MW470.93 g/mol
LogP3.36
Rot. Bonds6

About 4-chloro-7-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine

4-chloro-7-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 23518324) has the molecular formula C21H28ClFN4O5 and a molecular weight of 470.93 g/mol. Its IUPAC name is 4-chloro-7-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-7-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID23518324
Molecular FormulaC21H28ClFN4O5
Molecular Weight470.93 g/mol
Exact Mass470.17
IUPAC Name4-chloro-7-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESNc1nc(Cl)c2ccn([C@@H]3O[C@H](COC4CCCCO4)[C@@H](OC4CCCCO4)[C@H]3F)c2n1
InChIInChI=1S/C21H28ClFN4O5/c22-18-12-7-8-27(19(12)26-21(24)25-18)20-16(23)17(32-15-6-2-4-10-29-15)13(31-20)11-30-14-5-1-3-9-28-14/h7-8,13-17,20H,1-6,9-11H2,(H2,24,25,26)/t13-,14?,15?,16-,17-,20-/m1/s1
InChIKeyKZZRUIVCPJHTHA-PNHIXIMISA-N
XLogP3.36
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-chloro-7-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-chloro-7-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 23518324) is 4-chloro-7-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-7-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-7-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine is Nc1nc(Cl)c2ccn([C@@H]3O[C@H](COC4CCCCO4)[C@@H](OC4CCCCO4)[C@H]3F)c2n1.
What is the InChIKey of 4-chloro-7-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is KZZRUIVCPJHTHA-PNHIXIMISA-N. The full InChI is InChI=1S/C21H28ClFN4O5/c22-18-12-7-8-27(19(12)26-21(24)25-18)20-16(23)17(32-15-6-2-4-10-29-15)13(31-20)11-30-14-5-1-3-9-28-14/h7-8,13-17,20H,1-6,9-11H2,(H2,24,25,26)/t13-,14?,15?,16-,17-,20-/m1/s1.
What are the key properties of 4-chloro-7-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
4-chloro-7-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 470.93 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 23518324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).