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

C19H24F2N8O — CID 118206704

IUPAC6-(2-aminopurin-9-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-n2cnc3cnc(N)nc32)ncc1C(=O)NC[C@@H](F)C(C)(C)F
InChIInChI=1S/C19H24F2N8O/c1-10(2)27-12-5-15(29-9-26-13-7-25-18(22)28-16(13)29)23-6-11(12)17(30)24-8-14(20)19(3,4)21/h5-7,9-10,14H,8H2,1-4H3,(H,23,27)(H,24,30)(H2,22,25,28)/t14-/m1/s1
InChIKeyVIZZPTHAPDMHQW-CQSZACIVSA-N
MW418.45 g/mol
LogP2.43
Rot. Bonds7

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

6-(2-aminopurin-9-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 118206704) has the molecular formula C19H24F2N8O and a molecular weight of 418.45 g/mol. Its IUPAC name is 6-(2-aminopurin-9-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2-aminopurin-9-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID118206704
Molecular FormulaC19H24F2N8O
Molecular Weight418.45 g/mol
Exact Mass418.20
IUPAC Name6-(2-aminopurin-9-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-n2cnc3cnc(N)nc32)ncc1C(=O)NC[C@@H](F)C(C)(C)F
InChIInChI=1S/C19H24F2N8O/c1-10(2)27-12-5-15(29-9-26-13-7-25-18(22)28-16(13)29)23-6-11(12)17(30)24-8-14(20)19(3,4)21/h5-7,9-10,14H,8H2,1-4H3,(H,23,27)(H,24,30)(H2,22,25,28)/t14-/m1/s1
InChIKeyVIZZPTHAPDMHQW-CQSZACIVSA-N
XLogP2.43
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopurin-9-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-(2-aminopurin-9-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 118206704) is 6-(2-aminopurin-9-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-(2-aminopurin-9-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-(2-aminopurin-9-yl)-N-[(2R)-2,3-difluoro-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)F.
What is the InChIKey of 6-(2-aminopurin-9-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is VIZZPTHAPDMHQW-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24F2N8O/c1-10(2)27-12-5-15(29-9-26-13-7-25-18(22)28-16(13)29)23-6-11(12)17(30)24-8-14(20)19(3,4)21/h5-7,9-10,14H,8H2,1-4H3,(H,23,27)(H,24,30)(H2,22,25,28)/t14-/m1/s1.
What are the key properties of 6-(2-aminopurin-9-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
6-(2-aminopurin-9-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopurin-9-yl)-N-[(2R)-2,3-difluoro-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 118206704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).