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

C25H24Cl2F2N6O — CID 58155805

IUPAC[2,4-dichloro-3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol
SMILESOCc1ccc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c1Cl
InChIInChI=1S/C25H24Cl2F2N6O/c26-17-5-4-16(13-36)22(27)21(17)24-33-20-11-32-25(31-10-14-3-6-18(28)19(29)8-14)34-23(20)35(24)12-15-2-1-7-30-9-15/h3-6,8,11,15,30,36H,1-2,7,9-10,12-13H2,(H,31,32,34)/t15-/m1/s1
InChIKeyKTXVUZZSQCDWNP-OAHLLOKOSA-N
MW533.41 g/mol
LogP5.18
Rot. Bonds7

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

[2,4-dichloro-3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol (PubChem CID 58155805) has the molecular formula C25H24Cl2F2N6O and a molecular weight of 533.41 g/mol. Its IUPAC name is [2,4-dichloro-3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol.

Molecular Properties

Compound Name[2,4-dichloro-3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol
PubChem CID58155805
Molecular FormulaC25H24Cl2F2N6O
Molecular Weight533.41 g/mol
Exact Mass532.14
IUPAC Name[2,4-dichloro-3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol
SMILESOCc1ccc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c1Cl
InChIInChI=1S/C25H24Cl2F2N6O/c26-17-5-4-16(13-36)22(27)21(17)24-33-20-11-32-25(31-10-14-3-6-18(28)19(29)8-14)34-23(20)35(24)12-15-2-1-7-30-9-15/h3-6,8,11,15,30,36H,1-2,7,9-10,12-13H2,(H,31,32,34)/t15-/m1/s1
InChIKeyKTXVUZZSQCDWNP-OAHLLOKOSA-N
XLogP5.18
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.41
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol?
The IUPAC name of [2,4-dichloro-3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol (CID 58155805) is [2,4-dichloro-3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol.
What is the SMILES notation for [2,4-dichloro-3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol?
The canonical SMILES for [2,4-dichloro-3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol is OCc1ccc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c1Cl.
What is the InChIKey of [2,4-dichloro-3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol?
The InChIKey is KTXVUZZSQCDWNP-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H24Cl2F2N6O/c26-17-5-4-16(13-36)22(27)21(17)24-33-20-11-32-25(31-10-14-3-6-18(28)19(29)8-14)34-23(20)35(24)12-15-2-1-7-30-9-15/h3-6,8,11,15,30,36H,1-2,7,9-10,12-13H2,(H,31,32,34)/t15-/m1/s1.
What are the key properties of [2,4-dichloro-3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol?
[2,4-dichloro-3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol has a molecular weight of 533.41 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]methanol is sourced from PubChem (CID 58155805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).