2-chloro-4-fluoro-3-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-propylsulfanylbenzene-1,3-diamine

C24H25ClFN7OS — CID 137483393

IUPAC2-chloro-4-fluoro-3-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-propylsulfanylbenzene-1,3-diamine
SMILESCCCSNc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1Cl
InChIInChI=1S/C24H25ClFN7OS/c1-2-12-35-32-17-9-8-16(26)21(19(17)25)31-23-15(6-5-10-27-23)20-22-24(29-13-28-20)33(14-30-22)18-7-3-4-11-34-18/h5-6,8-10,13-14,18,32H,2-4,7,11-12H2,1H3,(H,27,31)
InChIKeyQFGALCSHAWGFSD-UHFFFAOYSA-N
MW514.03 g/mol
LogP6.59
Rot. Bonds8

About 2-chloro-4-fluoro-3-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-propylsulfanylbenzene-1,3-diamine

2-chloro-4-fluoro-3-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-propylsulfanylbenzene-1,3-diamine (PubChem CID 137483393) has the molecular formula C24H25ClFN7OS and a molecular weight of 514.03 g/mol. Its IUPAC name is 2-chloro-4-fluoro-3-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-propylsulfanylbenzene-1,3-diamine.

Molecular Properties

Compound Name2-chloro-4-fluoro-3-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-propylsulfanylbenzene-1,3-diamine
PubChem CID137483393
Molecular FormulaC24H25ClFN7OS
Molecular Weight514.03 g/mol
Exact Mass513.15
IUPAC Name2-chloro-4-fluoro-3-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-propylsulfanylbenzene-1,3-diamine
SMILESCCCSNc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1Cl
InChIInChI=1S/C24H25ClFN7OS/c1-2-12-35-32-17-9-8-16(26)21(19(17)25)31-23-15(6-5-10-27-23)20-22-24(29-13-28-20)33(14-30-22)18-7-3-4-11-34-18/h5-6,8-10,13-14,18,32H,2-4,7,11-12H2,1H3,(H,27,31)
InChIKeyQFGALCSHAWGFSD-UHFFFAOYSA-N
XLogP6.59
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.03
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-5-methylfuran-2-sulfonamide
CID 86702969
N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide
CID 86702954
N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-(2-nitrophenyl)methanesulfonamide
CID 86702952
3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]benzoic acid
CID 164905765
5-fluoro-N-[4-methyl-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 164905397
N-[3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 164905662
1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine
CID 167575829
3-(2-cyanopropan-2-yl)-N-[4-fluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzamide
CID 164905528
5-chloro-4-cyano-N-[4-methyl-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]pyridine-2-carboxamide
CID 164905866
2-methyl-2-[3-[2-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]ethynyl]phenyl]propanenitrile
CID 164905669
2-fluoro-N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide
CID 71578304
2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine
CID 146574717

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-3-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-propylsulfanylbenzene-1,3-diamine?
The IUPAC name of 2-chloro-4-fluoro-3-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-propylsulfanylbenzene-1,3-diamine (CID 137483393) is 2-chloro-4-fluoro-3-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-propylsulfanylbenzene-1,3-diamine.
What is the SMILES notation for 2-chloro-4-fluoro-3-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-propylsulfanylbenzene-1,3-diamine?
The canonical SMILES for 2-chloro-4-fluoro-3-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-propylsulfanylbenzene-1,3-diamine is CCCSNc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1Cl.
What is the InChIKey of 2-chloro-4-fluoro-3-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-propylsulfanylbenzene-1,3-diamine?
The InChIKey is QFGALCSHAWGFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN7OS/c1-2-12-35-32-17-9-8-16(26)21(19(17)25)31-23-15(6-5-10-27-23)20-22-24(29-13-28-20)33(14-30-22)18-7-3-4-11-34-18/h5-6,8-10,13-14,18,32H,2-4,7,11-12H2,1H3,(H,27,31).
What are the key properties of 2-chloro-4-fluoro-3-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-propylsulfanylbenzene-1,3-diamine?
2-chloro-4-fluoro-3-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-propylsulfanylbenzene-1,3-diamine has a molecular weight of 514.03 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-3-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-propylsulfanylbenzene-1,3-diamine is sourced from PubChem (CID 137483393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).