N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[2-(2-hydroxyethylamino)purin-9-yl]-4-(propan-2-ylamino)pyridine-3-carboxamide

C21H29FN8O3 — CID 118206025

IUPACN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[2-(2-hydroxyethylamino)purin-9-yl]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-n2cnc3cnc(NCCO)nc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIInChI=1S/C21H29FN8O3/c1-12(2)28-14-7-17(24-8-13(14)19(32)25-10-16(22)21(3,4)33)30-11-27-15-9-26-20(23-5-6-31)29-18(15)30/h7-9,11-12,16,31,33H,5-6,10H2,1-4H3,(H,24,28)(H,25,32)(H,23,26,29)/t16-/m1/s1
InChIKeyOUWNLGDYPZZGMX-MRXNPFEDSA-N
MW460.51 g/mol
LogP1.27
Rot. Bonds10

About N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[2-(2-hydroxyethylamino)purin-9-yl]-4-(propan-2-ylamino)pyridine-3-carboxamide

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[2-(2-hydroxyethylamino)purin-9-yl]-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 118206025) has the molecular formula C21H29FN8O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[2-(2-hydroxyethylamino)purin-9-yl]-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[2-(2-hydroxyethylamino)purin-9-yl]-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID118206025
Molecular FormulaC21H29FN8O3
Molecular Weight460.51 g/mol
Exact Mass460.23
IUPAC NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[2-(2-hydroxyethylamino)purin-9-yl]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-n2cnc3cnc(NCCO)nc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIInChI=1S/C21H29FN8O3/c1-12(2)28-14-7-17(24-8-13(14)19(32)25-10-16(22)21(3,4)33)30-11-27-15-9-26-20(23-5-6-31)29-18(15)30/h7-9,11-12,16,31,33H,5-6,10H2,1-4H3,(H,24,28)(H,25,32)(H,23,26,29)/t16-/m1/s1
InChIKeyOUWNLGDYPZZGMX-MRXNPFEDSA-N
XLogP1.27
TPSA150.11 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[2-(2-hydroxyethylamino)purin-9-yl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[2-(2-hydroxyethylamino)purin-9-yl]-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 118206025) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[2-(2-hydroxyethylamino)purin-9-yl]-4-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[2-(2-hydroxyethylamino)purin-9-yl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[2-(2-hydroxyethylamino)purin-9-yl]-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(-n2cnc3cnc(NCCO)nc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O.
What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[2-(2-hydroxyethylamino)purin-9-yl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is OUWNLGDYPZZGMX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29FN8O3/c1-12(2)28-14-7-17(24-8-13(14)19(32)25-10-16(22)21(3,4)33)30-11-27-15-9-26-20(23-5-6-31)29-18(15)30/h7-9,11-12,16,31,33H,5-6,10H2,1-4H3,(H,24,28)(H,25,32)(H,23,26,29)/t16-/m1/s1.
What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[2-(2-hydroxyethylamino)purin-9-yl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[2-(2-hydroxyethylamino)purin-9-yl]-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 460.51 g/mol, XLogP of 1.27, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[2-(2-hydroxyethylamino)purin-9-yl]-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 118206025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).