(3S)-3-[8-(2-chloroanilino)-2-(2,6-difluoroanilino)purin-9-yl]-2-methylbutan-2-ol

C22H21ClF2N6O — CID 24857458

IUPAC(3S)-3-[8-(2-chloroanilino)-2-(2,6-difluoroanilino)purin-9-yl]-2-methylbutan-2-ol
SMILESC[C@H](n1c(Nc2ccccc2Cl)nc2cnc(Nc3c(F)cccc3F)nc21)C(C)(C)O
InChIInChI=1S/C22H21ClF2N6O/c1-12(22(2,3)32)31-19-17(28-21(31)27-16-10-5-4-7-13(16)23)11-26-20(30-19)29-18-14(24)8-6-9-15(18)25/h4-12,32H,1-3H3,(H,27,28)(H,26,29,30)/t12-/m0/s1
InChIKeyFNRVYZUGJHELOU-LBPRGKRZSA-N
MW458.90 g/mol
LogP5.58
Rot. Bonds6

About (3S)-3-[8-(2-chloroanilino)-2-(2,6-difluoroanilino)purin-9-yl]-2-methylbutan-2-ol

(3S)-3-[8-(2-chloroanilino)-2-(2,6-difluoroanilino)purin-9-yl]-2-methylbutan-2-ol (PubChem CID 24857458) has the molecular formula C22H21ClF2N6O and a molecular weight of 458.90 g/mol. Its IUPAC name is (3S)-3-[8-(2-chloroanilino)-2-(2,6-difluoroanilino)purin-9-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name(3S)-3-[8-(2-chloroanilino)-2-(2,6-difluoroanilino)purin-9-yl]-2-methylbutan-2-ol
PubChem CID24857458
Molecular FormulaC22H21ClF2N6O
Molecular Weight458.90 g/mol
Exact Mass458.14
IUPAC Name(3S)-3-[8-(2-chloroanilino)-2-(2,6-difluoroanilino)purin-9-yl]-2-methylbutan-2-ol
SMILESC[C@H](n1c(Nc2ccccc2Cl)nc2cnc(Nc3c(F)cccc3F)nc21)C(C)(C)O
InChIInChI=1S/C22H21ClF2N6O/c1-12(22(2,3)32)31-19-17(28-21(31)27-16-10-5-4-7-13(16)23)11-26-20(30-19)29-18-14(24)8-6-9-15(18)25/h4-12,32H,1-3H3,(H,27,28)(H,26,29,30)/t12-/m0/s1
InChIKeyFNRVYZUGJHELOU-LBPRGKRZSA-N
XLogP5.58
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.90
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[8-(2-chloroanilino)-2-(2,6-difluoroanilino)purin-9-yl]-2-methylbutan-2-ol?
The IUPAC name of (3S)-3-[8-(2-chloroanilino)-2-(2,6-difluoroanilino)purin-9-yl]-2-methylbutan-2-ol (CID 24857458) is (3S)-3-[8-(2-chloroanilino)-2-(2,6-difluoroanilino)purin-9-yl]-2-methylbutan-2-ol.
What is the SMILES notation for (3S)-3-[8-(2-chloroanilino)-2-(2,6-difluoroanilino)purin-9-yl]-2-methylbutan-2-ol?
The canonical SMILES for (3S)-3-[8-(2-chloroanilino)-2-(2,6-difluoroanilino)purin-9-yl]-2-methylbutan-2-ol is C[C@H](n1c(Nc2ccccc2Cl)nc2cnc(Nc3c(F)cccc3F)nc21)C(C)(C)O.
What is the InChIKey of (3S)-3-[8-(2-chloroanilino)-2-(2,6-difluoroanilino)purin-9-yl]-2-methylbutan-2-ol?
The InChIKey is FNRVYZUGJHELOU-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21ClF2N6O/c1-12(22(2,3)32)31-19-17(28-21(31)27-16-10-5-4-7-13(16)23)11-26-20(30-19)29-18-14(24)8-6-9-15(18)25/h4-12,32H,1-3H3,(H,27,28)(H,26,29,30)/t12-/m0/s1.
What are the key properties of (3S)-3-[8-(2-chloroanilino)-2-(2,6-difluoroanilino)purin-9-yl]-2-methylbutan-2-ol?
(3S)-3-[8-(2-chloroanilino)-2-(2,6-difluoroanilino)purin-9-yl]-2-methylbutan-2-ol has a molecular weight of 458.90 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[8-(2-chloroanilino)-2-(2,6-difluoroanilino)purin-9-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 24857458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).