N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide

C18H25FN6O3 — CID 134165901

IUPACN-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(NC2CC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](C)[C@H]3F)c2n1
InChIInChI=1S/C18H25FN6O3/c1-8(2)16(27)24-18-22-14(21-10-4-5-10)13-15(23-18)25(7-20-13)17-12(19)9(3)11(6-26)28-17/h7-12,17,26H,4-6H2,1-3H3,(H2,21,22,23,24,27)/t9-,11-,12-,17-/m1/s1
InChIKeyPGCHIWWAOWIUNE-WXRMMUBKSA-N
MW392.44 g/mol
LogP1.86
Rot. Bonds6

About N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide

N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide (PubChem CID 134165901) has the molecular formula C18H25FN6O3 and a molecular weight of 392.44 g/mol. Its IUPAC name is N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
PubChem CID134165901
Molecular FormulaC18H25FN6O3
Molecular Weight392.44 g/mol
Exact Mass392.20
IUPAC NameN-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(NC2CC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](C)[C@H]3F)c2n1
InChIInChI=1S/C18H25FN6O3/c1-8(2)16(27)24-18-22-14(21-10-4-5-10)13-15(23-18)25(7-20-13)17-12(19)9(3)11(6-26)28-17/h7-12,17,26H,4-6H2,1-3H3,(H2,21,22,23,24,27)/t9-,11-,12-,17-/m1/s1
InChIKeyPGCHIWWAOWIUNE-WXRMMUBKSA-N
XLogP1.86
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(cyclopropylamino)purin-2-yl]-2-methylpropanamide
CID 140833356
N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 134165942
(2R,3R,4S,5R)-2-[2,6-bis(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585168
N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 140833372
N-[6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 90477183
N-[9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 134165836
2-chloro-N-cyclopentyl-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-6-amine
CID 130438293
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067337
(2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585185
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 165156022
N-[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
N-[9-[(2R,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 134165906

Frequently Asked Questions

What is the IUPAC name of N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide (CID 134165901) is N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc(NC2CC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](C)[C@H]3F)c2n1.
What is the InChIKey of N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide?
The InChIKey is PGCHIWWAOWIUNE-WXRMMUBKSA-N. The full InChI is InChI=1S/C18H25FN6O3/c1-8(2)16(27)24-18-22-14(21-10-4-5-10)13-15(23-18)25(7-20-13)17-12(19)9(3)11(6-26)28-17/h7-12,17,26H,4-6H2,1-3H3,(H2,21,22,23,24,27)/t9-,11-,12-,17-/m1/s1.
What are the key properties of N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide?
N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide has a molecular weight of 392.44 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 134165901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).