2-N-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-N-methyl-7H-purine-2,6-diamine

C18H21F2N7 — CID 177165567

IUPAC2-N-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-N-methyl-7H-purine-2,6-diamine
SMILESCNc1nc(Nc2cccc(CN3CCC(F)(F)CC3)c2)nc2nc[nH]c12
InChIInChI=1S/C18H21F2N7/c1-21-15-14-16(23-11-22-14)26-17(25-15)24-13-4-2-3-12(9-13)10-27-7-5-18(19,20)6-8-27/h2-4,9,11H,5-8,10H2,1H3,(H3,21,22,23,24,25,26)
InChIKeySTJUOPHQPGYRQH-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.37
Rot. Bonds5

About 2-N-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-N-methyl-7H-purine-2,6-diamine

2-N-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-N-methyl-7H-purine-2,6-diamine (PubChem CID 177165567) has the molecular formula C18H21F2N7 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-N-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-N-methyl-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-N-methyl-7H-purine-2,6-diamine
PubChem CID177165567
Molecular FormulaC18H21F2N7
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name2-N-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-N-methyl-7H-purine-2,6-diamine
SMILESCNc1nc(Nc2cccc(CN3CCC(F)(F)CC3)c2)nc2nc[nH]c12
InChIInChI=1S/C18H21F2N7/c1-21-15-14-16(23-11-22-14)26-17(25-15)24-13-4-2-3-12(9-13)10-27-7-5-18(19,20)6-8-27/h2-4,9,11H,5-8,10H2,1H3,(H3,21,22,23,24,25,26)
InChIKeySTJUOPHQPGYRQH-UHFFFAOYSA-N
XLogP3.37
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-N-methyl-7H-purine-2,6-diamine?
The IUPAC name of 2-N-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-N-methyl-7H-purine-2,6-diamine (CID 177165567) is 2-N-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-N-methyl-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-N-methyl-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-N-methyl-7H-purine-2,6-diamine is CNc1nc(Nc2cccc(CN3CCC(F)(F)CC3)c2)nc2nc[nH]c12.
What is the InChIKey of 2-N-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-N-methyl-7H-purine-2,6-diamine?
The InChIKey is STJUOPHQPGYRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N7/c1-21-15-14-16(23-11-22-14)26-17(25-15)24-13-4-2-3-12(9-13)10-27-7-5-18(19,20)6-8-27/h2-4,9,11H,5-8,10H2,1H3,(H3,21,22,23,24,25,26).
What are the key properties of 2-N-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-N-methyl-7H-purine-2,6-diamine?
2-N-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-N-methyl-7H-purine-2,6-diamine has a molecular weight of 373.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-N-methyl-7H-purine-2,6-diamine is sourced from PubChem (CID 177165567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).