[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol

C25H26F2N6O — CID 58155697

IUPAC[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol
SMILESOCc1cccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c1
InChIInChI=1S/C25H26F2N6O/c26-20-7-6-16(10-21(20)27)12-29-25-30-13-22-24(32-25)33(14-18-4-2-8-28-11-18)23(31-22)19-5-1-3-17(9-19)15-34/h1,3,5-7,9-10,13,18,28,34H,2,4,8,11-12,14-15H2,(H,29,30,32)/t18-/m1/s1
InChIKeyDIOUHDOWQPFWJO-GOSISDBHSA-N
MW464.52 g/mol
LogP3.88
Rot. Bonds7

About [3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol

[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol (PubChem CID 58155697) has the molecular formula C25H26F2N6O and a molecular weight of 464.52 g/mol. Its IUPAC name is [3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol
PubChem CID58155697
Molecular FormulaC25H26F2N6O
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol
SMILESOCc1cccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c1
InChIInChI=1S/C25H26F2N6O/c26-20-7-6-16(10-21(20)27)12-29-25-30-13-22-24(32-25)33(14-18-4-2-8-28-11-18)23(31-22)19-5-1-3-17(9-19)15-34/h1,3,5-7,9-10,13,18,28,34H,2,4,8,11-12,14-15H2,(H,29,30,32)/t18-/m1/s1
InChIKeyDIOUHDOWQPFWJO-GOSISDBHSA-N
XLogP3.88
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol?
The IUPAC name of [3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol (CID 58155697) is [3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol.
What is the SMILES notation for [3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol?
The canonical SMILES for [3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol is OCc1cccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c1.
What is the InChIKey of [3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol?
The InChIKey is DIOUHDOWQPFWJO-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26F2N6O/c26-20-7-6-16(10-21(20)27)12-29-25-30-13-22-24(32-25)33(14-18-4-2-8-28-11-18)23(31-22)19-5-1-3-17(9-19)15-34/h1,3,5-7,9-10,13,18,28,34H,2,4,8,11-12,14-15H2,(H,29,30,32)/t18-/m1/s1.
What are the key properties of [3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol?
[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol has a molecular weight of 464.52 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol is sourced from PubChem (CID 58155697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).