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

C25H26F2N8O3 — CID 86764047

IUPACN-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4cc(F)cc(F)c4)CC3)cn2)n(C)c1=O
InChIInChI=1S/C25H26F2N8O3/c1-31-23-22(24(37)32(2)25(31)38)35(15-29-23)14-21(36)30-20-4-3-19(12-28-20)34-7-5-33(6-8-34)13-16-9-17(26)11-18(27)10-16/h3-4,9-12,15H,5-8,13-14H2,1-2H3,(H,28,30,36)
InChIKeyUTAYIFCOMBZRTH-UHFFFAOYSA-N
MW524.53 g/mol
LogP1.07
Rot. Bonds6

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

N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 86764047) has the molecular formula C25H26F2N8O3 and a molecular weight of 524.53 g/mol. Its IUPAC name is N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID86764047
Molecular FormulaC25H26F2N8O3
Molecular Weight524.53 g/mol
Exact Mass524.21
IUPAC NameN-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4cc(F)cc(F)c4)CC3)cn2)n(C)c1=O
InChIInChI=1S/C25H26F2N8O3/c1-31-23-22(24(37)32(2)25(31)38)35(15-29-23)14-21(36)30-20-4-3-19(12-28-20)34-7-5-33(6-8-34)13-16-9-17(26)11-18(27)10-16/h3-4,9-12,15H,5-8,13-14H2,1-2H3,(H,28,30,36)
InChIKeyUTAYIFCOMBZRTH-UHFFFAOYSA-N
XLogP1.07
TPSA110.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 86764047) is N-[5-[4-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4cc(F)cc(F)c4)CC3)cn2)n(C)c1=O.
What is the InChIKey of N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is UTAYIFCOMBZRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8O3/c1-31-23-22(24(37)32(2)25(31)38)35(15-29-23)14-21(36)30-20-4-3-19(12-28-20)34-7-5-33(6-8-34)13-16-9-17(26)11-18(27)10-16/h3-4,9-12,15H,5-8,13-14H2,1-2H3,(H,28,30,36).
What are the key properties of N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 524.53 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 86764047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).