8-(2,4-dichloro-6-methoxyphenyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine

C25H24Cl2F2N6O — CID 58155698

IUPAC8-(2,4-dichloro-6-methoxyphenyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
SMILESCOc1cc(Cl)cc(Cl)c1-c1nc2cnc(NCc3ccc(F)c(F)c3)nc2n1C[C@@H]1CCCNC1
InChIInChI=1S/C25H24Cl2F2N6O/c1-36-21-9-16(26)8-17(27)22(21)24-33-20-12-32-25(31-11-14-4-5-18(28)19(29)7-14)34-23(20)35(24)13-15-3-2-6-30-10-15/h4-5,7-9,12,15,30H,2-3,6,10-11,13H2,1H3,(H,31,32,34)/t15-/m1/s1
InChIKeyUNRKVQLQTGHNOW-OAHLLOKOSA-N
MW533.41 g/mol
LogP5.70
Rot. Bonds7

About 8-(2,4-dichloro-6-methoxyphenyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine

8-(2,4-dichloro-6-methoxyphenyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine (PubChem CID 58155698) has the molecular formula C25H24Cl2F2N6O and a molecular weight of 533.41 g/mol. Its IUPAC name is 8-(2,4-dichloro-6-methoxyphenyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine.

Molecular Properties

Compound Name8-(2,4-dichloro-6-methoxyphenyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
PubChem CID58155698
Molecular FormulaC25H24Cl2F2N6O
Molecular Weight533.41 g/mol
Exact Mass532.14
IUPAC Name8-(2,4-dichloro-6-methoxyphenyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
SMILESCOc1cc(Cl)cc(Cl)c1-c1nc2cnc(NCc3ccc(F)c(F)c3)nc2n1C[C@@H]1CCCNC1
InChIInChI=1S/C25H24Cl2F2N6O/c1-36-21-9-16(26)8-17(27)22(21)24-33-20-12-32-25(31-11-14-4-5-18(28)19(29)7-14)34-23(20)35(24)13-15-3-2-6-30-10-15/h4-5,7-9,12,15,30H,2-3,6,10-11,13H2,1H3,(H,31,32,34)/t15-/m1/s1
InChIKeyUNRKVQLQTGHNOW-OAHLLOKOSA-N
XLogP5.70
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.41
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-(2,4-dichloro-6-methoxyphenyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dichloro-6-methoxyphenyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?
The IUPAC name of 8-(2,4-dichloro-6-methoxyphenyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine (CID 58155698) is 8-(2,4-dichloro-6-methoxyphenyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine.
What is the SMILES notation for 8-(2,4-dichloro-6-methoxyphenyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?
The canonical SMILES for 8-(2,4-dichloro-6-methoxyphenyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine is COc1cc(Cl)cc(Cl)c1-c1nc2cnc(NCc3ccc(F)c(F)c3)nc2n1C[C@@H]1CCCNC1.
What is the InChIKey of 8-(2,4-dichloro-6-methoxyphenyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?
The InChIKey is UNRKVQLQTGHNOW-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H24Cl2F2N6O/c1-36-21-9-16(26)8-17(27)22(21)24-33-20-12-32-25(31-11-14-4-5-18(28)19(29)7-14)34-23(20)35(24)13-15-3-2-6-30-10-15/h4-5,7-9,12,15,30H,2-3,6,10-11,13H2,1H3,(H,31,32,34)/t15-/m1/s1.
What are the key properties of 8-(2,4-dichloro-6-methoxyphenyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?
8-(2,4-dichloro-6-methoxyphenyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine has a molecular weight of 533.41 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dichloro-6-methoxyphenyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine is sourced from PubChem (CID 58155698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).