N-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine

C25H25ClF2N6 — CID 70794308

IUPACN-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
SMILESFc1cccc(-c2nc3cnc(NCc4ccccc4Cl)nc3n2CCC2CCNCC2)c1F
InChIInChI=1S/C25H25ClF2N6/c26-19-6-2-1-4-17(19)14-30-25-31-15-21-24(33-25)34(13-10-16-8-11-29-12-9-16)23(32-21)18-5-3-7-20(27)22(18)28/h1-7,15-16,29H,8-14H2,(H,30,31,33)
InChIKeyHHMZDWRGFCDOQO-UHFFFAOYSA-N
MW482.97 g/mol
LogP5.43
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine

N-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine (PubChem CID 70794308) has the molecular formula C25H25ClF2N6 and a molecular weight of 482.97 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
PubChem CID70794308
Molecular FormulaC25H25ClF2N6
Molecular Weight482.97 g/mol
Exact Mass482.18
IUPAC NameN-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
SMILESFc1cccc(-c2nc3cnc(NCc4ccccc4Cl)nc3n2CCC2CCNCC2)c1F
InChIInChI=1S/C25H25ClF2N6/c26-19-6-2-1-4-17(19)14-30-25-31-15-21-24(33-25)34(13-10-16-8-11-29-12-9-16)23(32-21)18-5-3-7-20(27)22(18)28/h1-7,15-16,29H,8-14H2,(H,30,31,33)
InChIKeyHHMZDWRGFCDOQO-UHFFFAOYSA-N
XLogP5.43
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine (CID 70794308) is N-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine is Fc1cccc(-c2nc3cnc(NCc4ccccc4Cl)nc3n2CCC2CCNCC2)c1F.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine?
The InChIKey is HHMZDWRGFCDOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N6/c26-19-6-2-1-4-17(19)14-30-25-31-15-21-24(33-25)34(13-10-16-8-11-29-12-9-16)23(32-21)18-5-3-7-20(27)22(18)28/h1-7,15-16,29H,8-14H2,(H,30,31,33).
What are the key properties of N-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine?
N-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine has a molecular weight of 482.97 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine is sourced from PubChem (CID 70794308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).