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

C19H25FN8O2 — CID 118205972

IUPAC6-(2-aminopurin-9-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-n2cnc3cnc(N)nc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIInChI=1S/C19H25FN8O2/c1-10(2)26-12-5-15(28-9-25-13-7-24-18(21)27-16(13)28)22-6-11(12)17(29)23-8-14(20)19(3,4)30/h5-7,9-10,14,30H,8H2,1-4H3,(H,22,26)(H,23,29)(H2,21,24,27)/t14-/m1/s1
InChIKeyXTANGGMQOBQRDZ-CQSZACIVSA-N
MW416.46 g/mol
LogP1.45
Rot. Bonds7

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

6-(2-aminopurin-9-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 118205972) has the molecular formula C19H25FN8O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 6-(2-aminopurin-9-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2-aminopurin-9-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID118205972
Molecular FormulaC19H25FN8O2
Molecular Weight416.46 g/mol
Exact Mass416.21
IUPAC Name6-(2-aminopurin-9-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-n2cnc3cnc(N)nc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIInChI=1S/C19H25FN8O2/c1-10(2)26-12-5-15(28-9-25-13-7-24-18(21)27-16(13)28)22-6-11(12)17(29)23-8-14(20)19(3,4)30/h5-7,9-10,14,30H,8H2,1-4H3,(H,22,26)(H,23,29)(H2,21,24,27)/t14-/m1/s1
InChIKeyXTANGGMQOBQRDZ-CQSZACIVSA-N
XLogP1.45
TPSA143.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopurin-9-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-(2-aminopurin-9-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 118205972) is 6-(2-aminopurin-9-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-(2-aminopurin-9-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-(2-aminopurin-9-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(-n2cnc3cnc(N)nc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O.
What is the InChIKey of 6-(2-aminopurin-9-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is XTANGGMQOBQRDZ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25FN8O2/c1-10(2)26-12-5-15(28-9-25-13-7-24-18(21)27-16(13)28)22-6-11(12)17(29)23-8-14(20)19(3,4)30/h5-7,9-10,14,30H,8H2,1-4H3,(H,22,26)(H,23,29)(H2,21,24,27)/t14-/m1/s1.
What are the key properties of 6-(2-aminopurin-9-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
6-(2-aminopurin-9-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 1.45, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopurin-9-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 118205972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).