N-[(1R)-2-(3,4-difluorophenyl)cycloprop-2-en-1-yl]-9-ethyl-2-propylsulfanylpurin-6-amine

C19H19F2N5S — CID 139423277

IUPACN-[(1R)-2-(3,4-difluorophenyl)cycloprop-2-en-1-yl]-9-ethyl-2-propylsulfanylpurin-6-amine
SMILESCCCSc1nc(N[C@@H]2C=C2c2ccc(F)c(F)c2)c2ncn(CC)c2n1
InChIInChI=1S/C19H19F2N5S/c1-3-7-27-19-24-17(16-18(25-19)26(4-2)10-22-16)23-15-9-12(15)11-5-6-13(20)14(21)8-11/h5-6,8-10,15H,3-4,7H2,1-2H3,(H,23,24,25)/t15-/m1/s1
InChIKeyNFHUVWLCWCUCKF-OAHLLOKOSA-N
MW387.46 g/mol
LogP4.50
Rot. Bonds7

About N-[(1R)-2-(3,4-difluorophenyl)cycloprop-2-en-1-yl]-9-ethyl-2-propylsulfanylpurin-6-amine

N-[(1R)-2-(3,4-difluorophenyl)cycloprop-2-en-1-yl]-9-ethyl-2-propylsulfanylpurin-6-amine (PubChem CID 139423277) has the molecular formula C19H19F2N5S and a molecular weight of 387.46 g/mol. Its IUPAC name is N-[(1R)-2-(3,4-difluorophenyl)cycloprop-2-en-1-yl]-9-ethyl-2-propylsulfanylpurin-6-amine.

Molecular Properties

Compound NameN-[(1R)-2-(3,4-difluorophenyl)cycloprop-2-en-1-yl]-9-ethyl-2-propylsulfanylpurin-6-amine
PubChem CID139423277
Molecular FormulaC19H19F2N5S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC NameN-[(1R)-2-(3,4-difluorophenyl)cycloprop-2-en-1-yl]-9-ethyl-2-propylsulfanylpurin-6-amine
SMILESCCCSc1nc(N[C@@H]2C=C2c2ccc(F)c(F)c2)c2ncn(CC)c2n1
InChIInChI=1S/C19H19F2N5S/c1-3-7-27-19-24-17(16-18(25-19)26(4-2)10-22-16)23-15-9-12(15)11-5-6-13(20)14(21)8-11/h5-6,8-10,15H,3-4,7H2,1-2H3,(H,23,24,25)/t15-/m1/s1
InChIKeyNFHUVWLCWCUCKF-OAHLLOKOSA-N
XLogP4.50
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(3,4-difluorophenyl)cycloprop-2-en-1-yl]-9-ethyl-2-propylsulfanylpurin-6-amine?
The IUPAC name of N-[(1R)-2-(3,4-difluorophenyl)cycloprop-2-en-1-yl]-9-ethyl-2-propylsulfanylpurin-6-amine (CID 139423277) is N-[(1R)-2-(3,4-difluorophenyl)cycloprop-2-en-1-yl]-9-ethyl-2-propylsulfanylpurin-6-amine.
What is the SMILES notation for N-[(1R)-2-(3,4-difluorophenyl)cycloprop-2-en-1-yl]-9-ethyl-2-propylsulfanylpurin-6-amine?
The canonical SMILES for N-[(1R)-2-(3,4-difluorophenyl)cycloprop-2-en-1-yl]-9-ethyl-2-propylsulfanylpurin-6-amine is CCCSc1nc(N[C@@H]2C=C2c2ccc(F)c(F)c2)c2ncn(CC)c2n1.
What is the InChIKey of N-[(1R)-2-(3,4-difluorophenyl)cycloprop-2-en-1-yl]-9-ethyl-2-propylsulfanylpurin-6-amine?
The InChIKey is NFHUVWLCWCUCKF-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H19F2N5S/c1-3-7-27-19-24-17(16-18(25-19)26(4-2)10-22-16)23-15-9-12(15)11-5-6-13(20)14(21)8-11/h5-6,8-10,15H,3-4,7H2,1-2H3,(H,23,24,25)/t15-/m1/s1.
What are the key properties of N-[(1R)-2-(3,4-difluorophenyl)cycloprop-2-en-1-yl]-9-ethyl-2-propylsulfanylpurin-6-amine?
N-[(1R)-2-(3,4-difluorophenyl)cycloprop-2-en-1-yl]-9-ethyl-2-propylsulfanylpurin-6-amine has a molecular weight of 387.46 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(3,4-difluorophenyl)cycloprop-2-en-1-yl]-9-ethyl-2-propylsulfanylpurin-6-amine is sourced from PubChem (CID 139423277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).