(4R,5R)-5-[4-(ethoxyamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol

C20H23FN4O4 — CID 89263070

IUPAC(4R,5R)-5-[4-(ethoxyamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESCCONc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1OC(CO)C(O)[C@@]1(C)F
InChIInChI=1S/C20H23FN4O4/c1-3-28-24-17-15-13(12-7-5-4-6-8-12)9-25(18(15)23-11-22-17)19-20(2,21)16(27)14(10-26)29-19/h4-9,11,14,16,19,26-27H,3,10H2,1-2H3,(H,22,23,24)/t14?,16?,19-,20-/m1/s1
InChIKeyHHRILXAHEGDWNK-VAZMBZEVSA-N
MW402.43 g/mol
LogP2.44
Rot. Bonds6

About (4R,5R)-5-[4-(ethoxyamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol

(4R,5R)-5-[4-(ethoxyamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 89263070) has the molecular formula C20H23FN4O4 and a molecular weight of 402.43 g/mol. Its IUPAC name is (4R,5R)-5-[4-(ethoxyamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(4R,5R)-5-[4-(ethoxyamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID89263070
Molecular FormulaC20H23FN4O4
Molecular Weight402.43 g/mol
Exact Mass402.17
IUPAC Name(4R,5R)-5-[4-(ethoxyamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESCCONc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1OC(CO)C(O)[C@@]1(C)F
InChIInChI=1S/C20H23FN4O4/c1-3-28-24-17-15-13(12-7-5-4-6-8-12)9-25(18(15)23-11-22-17)19-20(2,21)16(27)14(10-26)29-19/h4-9,11,14,16,19,26-27H,3,10H2,1-2H3,(H,22,23,24)/t14?,16?,19-,20-/m1/s1
InChIKeyHHRILXAHEGDWNK-VAZMBZEVSA-N
XLogP2.44
TPSA101.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58732421
N-[7-[(2R,3R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-3-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 71088754
(2R,3R,5S)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 71615265
ethane;5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
CID 143320779
(4R,5R)-4-chloro-5-[5-ethenyl-4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58732372
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 73009197
(4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
CID 89263098
(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[(E)-2-phenylethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol
CID 171349884
(4R,5R)-4-chloro-5-[4-(ethoxyamino)-5-[(E)-hydrazinylidenemethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58732381
(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 71732232
N-[5-ethenyl-7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 11953169
N-[7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 11953120

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[4-(ethoxyamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The IUPAC name of (4R,5R)-5-[4-(ethoxyamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (CID 89263070) is (4R,5R)-5-[4-(ethoxyamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol.
What is the SMILES notation for (4R,5R)-5-[4-(ethoxyamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The canonical SMILES for (4R,5R)-5-[4-(ethoxyamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is CCONc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1OC(CO)C(O)[C@@]1(C)F.
What is the InChIKey of (4R,5R)-5-[4-(ethoxyamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is HHRILXAHEGDWNK-VAZMBZEVSA-N. The full InChI is InChI=1S/C20H23FN4O4/c1-3-28-24-17-15-13(12-7-5-4-6-8-12)9-25(18(15)23-11-22-17)19-20(2,21)16(27)14(10-26)29-19/h4-9,11,14,16,19,26-27H,3,10H2,1-2H3,(H,22,23,24)/t14?,16?,19-,20-/m1/s1.
What are the key properties of (4R,5R)-5-[4-(ethoxyamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
(4R,5R)-5-[4-(ethoxyamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 402.43 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[4-(ethoxyamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 89263070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).