9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoroazetidin-1-yl)-2-(3-methylbutan-2-yl)purine

C19H21ClF2N6 — CID 163553165

IUPAC9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoroazetidin-1-yl)-2-(3-methylbutan-2-yl)purine
SMILESCC(C)C(C)c1nc(N2CC(F)(F)C2)c2ncn(Cc3ncccc3Cl)c2n1
InChIInChI=1S/C19H21ClF2N6/c1-11(2)12(3)16-25-17-15(18(26-16)28-8-19(21,22)9-28)24-10-27(17)7-14-13(20)5-4-6-23-14/h4-6,10-12H,7-9H2,1-3H3
InChIKeyFKUCOWBBJDXBMN-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.14
Rot. Bonds5

About 9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoroazetidin-1-yl)-2-(3-methylbutan-2-yl)purine

9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoroazetidin-1-yl)-2-(3-methylbutan-2-yl)purine (PubChem CID 163553165) has the molecular formula C19H21ClF2N6 and a molecular weight of 406.87 g/mol. Its IUPAC name is 9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoroazetidin-1-yl)-2-(3-methylbutan-2-yl)purine.

Molecular Properties

Compound Name9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoroazetidin-1-yl)-2-(3-methylbutan-2-yl)purine
PubChem CID163553165
Molecular FormulaC19H21ClF2N6
Molecular Weight406.87 g/mol
Exact Mass406.15
IUPAC Name9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoroazetidin-1-yl)-2-(3-methylbutan-2-yl)purine
SMILESCC(C)C(C)c1nc(N2CC(F)(F)C2)c2ncn(Cc3ncccc3Cl)c2n1
InChIInChI=1S/C19H21ClF2N6/c1-11(2)12(3)16-25-17-15(18(26-16)28-8-19(21,22)9-28)24-10-27(17)7-14-13(20)5-4-6-23-14/h4-6,10-12H,7-9H2,1-3H3
InChIKeyFKUCOWBBJDXBMN-UHFFFAOYSA-N
XLogP4.14
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoroazetidin-1-yl)-2-(3-methylbutan-2-yl)purine with MolForge

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Related Compounds

3-((5-chloro-1-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridin-2-yl)methyl)-1-cyclopropyl-1H-imidazo[4,5-c]pyridin-2(3H)-one
CID 86698151
8-(2-Chlorophenylamino)-2-(2,6-difluorophenylamino)-9-ethyl-9H-purine-1,7-diium
CID 6852209
T-808
CID 53339381
Imidazo[1,2-a]pyridine deriv. 1c
CID 6539020
Imidazo[1,2-a]pyridine deriv. 1d
CID 6539021
Imidazo[1,2-a]pyridine deriv. 1g
CID 6539023
6-chloro-9-[(4-chloro-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine
CID 16736765
6-Chloro-9-(3,4,5-trimethyl-pyridin-2-ylmethyl)-9H-purin-2-ylamine
CID 16736767
Gsk1331258
CID 46190877
4-[2-(4-Chlorophenyl)-7-dimethylaminomethylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24745380
3-[[5-Chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 88544945
8-(2-Chlorophenyl)-9-(4-chlorophenyl)-6-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]purine
CID 145987281

Frequently Asked Questions

What is the IUPAC name of 9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoroazetidin-1-yl)-2-(3-methylbutan-2-yl)purine?
The IUPAC name of 9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoroazetidin-1-yl)-2-(3-methylbutan-2-yl)purine (CID 163553165) is 9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoroazetidin-1-yl)-2-(3-methylbutan-2-yl)purine.
What is the SMILES notation for 9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoroazetidin-1-yl)-2-(3-methylbutan-2-yl)purine?
The canonical SMILES for 9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoroazetidin-1-yl)-2-(3-methylbutan-2-yl)purine is CC(C)C(C)c1nc(N2CC(F)(F)C2)c2ncn(Cc3ncccc3Cl)c2n1.
What is the InChIKey of 9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoroazetidin-1-yl)-2-(3-methylbutan-2-yl)purine?
The InChIKey is FKUCOWBBJDXBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N6/c1-11(2)12(3)16-25-17-15(18(26-16)28-8-19(21,22)9-28)24-10-27(17)7-14-13(20)5-4-6-23-14/h4-6,10-12H,7-9H2,1-3H3.
What are the key properties of 9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoroazetidin-1-yl)-2-(3-methylbutan-2-yl)purine?
9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoroazetidin-1-yl)-2-(3-methylbutan-2-yl)purine has a molecular weight of 406.87 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoroazetidin-1-yl)-2-(3-methylbutan-2-yl)purine is sourced from PubChem (CID 163553165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).