N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C25H27ClN8O3 — CID 86764608

IUPACN-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4cccc(Cl)c4)CC3)cn2)n(C)c1=O
InChIInChI=1S/C25H27ClN8O3/c1-30-23-22(24(36)31(2)25(30)37)34(16-28-23)15-21(35)29-20-7-6-19(13-27-20)33-10-8-32(9-11-33)14-17-4-3-5-18(26)12-17/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,27,29,35)
InChIKeyNDQUTACRNYWVCR-UHFFFAOYSA-N
MW523.00 g/mol
LogP1.44
Rot. Bonds6

About N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 86764608) has the molecular formula C25H27ClN8O3 and a molecular weight of 523.00 g/mol. Its IUPAC name is N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID86764608
Molecular FormulaC25H27ClN8O3
Molecular Weight523.00 g/mol
Exact Mass522.19
IUPAC NameN-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4cccc(Cl)c4)CC3)cn2)n(C)c1=O
InChIInChI=1S/C25H27ClN8O3/c1-30-23-22(24(36)31(2)25(30)37)34(16-28-23)15-21(35)29-20-7-6-19(13-27-20)33-10-8-32(9-11-33)14-17-4-3-5-18(26)12-17/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,27,29,35)
InChIKeyNDQUTACRNYWVCR-UHFFFAOYSA-N
XLogP1.44
TPSA110.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.00
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 86764608) is N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4cccc(Cl)c4)CC3)cn2)n(C)c1=O.
What is the InChIKey of N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is NDQUTACRNYWVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O3/c1-30-23-22(24(36)31(2)25(30)37)34(16-28-23)15-21(35)29-20-7-6-19(13-27-20)33-10-8-32(9-11-33)14-17-4-3-5-18(26)12-17/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,27,29,35).
What are the key properties of N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 523.00 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 86764608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).