6-N-cyclohexyl-2-N-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine

C28H38F2N8O — CID 69180993

IUPAC6-N-cyclohexyl-2-N-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine
SMILESCOc1cc(N2CCC(N3CCCC(F)(F)C3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C28H38F2N8O/c1-39-23-16-21(37-14-10-20(11-15-37)38-13-5-12-28(29,30)17-38)8-9-22(23)34-27-35-25-24(31-18-32-25)26(36-27)33-19-6-3-2-4-7-19/h8-9,16,18-20H,2-7,10-15,17H2,1H3,(H3,31,32,33,34,35,36)
InChIKeyOLUUDUYRHZFDHX-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.55
Rot. Bonds7

About 6-N-cyclohexyl-2-N-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine

6-N-cyclohexyl-2-N-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine (PubChem CID 69180993) has the molecular formula C28H38F2N8O and a molecular weight of 540.66 g/mol. Its IUPAC name is 6-N-cyclohexyl-2-N-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-cyclohexyl-2-N-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine
PubChem CID69180993
Molecular FormulaC28H38F2N8O
Molecular Weight540.66 g/mol
Exact Mass540.31
IUPAC Name6-N-cyclohexyl-2-N-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine
SMILESCOc1cc(N2CCC(N3CCCC(F)(F)C3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C28H38F2N8O/c1-39-23-16-21(37-14-10-20(11-15-37)38-13-5-12-28(29,30)17-38)8-9-22(23)34-27-35-25-24(31-18-32-25)26(36-27)33-19-6-3-2-4-7-19/h8-9,16,18-20H,2-7,10-15,17H2,1H3,(H3,31,32,33,34,35,36)
InChIKeyOLUUDUYRHZFDHX-UHFFFAOYSA-N
XLogP5.55
TPSA94.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-N-cyclohexyl-2-N-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine?
The IUPAC name of 6-N-cyclohexyl-2-N-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine (CID 69180993) is 6-N-cyclohexyl-2-N-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-cyclohexyl-2-N-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-cyclohexyl-2-N-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine is COc1cc(N2CCC(N3CCCC(F)(F)C3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.
What is the InChIKey of 6-N-cyclohexyl-2-N-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine?
The InChIKey is OLUUDUYRHZFDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2N8O/c1-39-23-16-21(37-14-10-20(11-15-37)38-13-5-12-28(29,30)17-38)8-9-22(23)34-27-35-25-24(31-18-32-25)26(36-27)33-19-6-3-2-4-7-19/h8-9,16,18-20H,2-7,10-15,17H2,1H3,(H3,31,32,33,34,35,36).
What are the key properties of 6-N-cyclohexyl-2-N-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine?
6-N-cyclohexyl-2-N-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine has a molecular weight of 540.66 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclohexyl-2-N-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 69180993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).