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

C25H25ClN8O4 — CID 86764159

IUPACN-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cn2)n(C)c1=O
InChIInChI=1S/C25H25ClN8O4/c1-30-22-21(24(37)31(2)25(30)38)34(15-28-22)14-20(35)29-19-8-7-18(13-27-19)32-9-11-33(12-10-32)23(36)16-3-5-17(26)6-4-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,27,29,35)
InChIKeyPVMVXEULGWVRCT-UHFFFAOYSA-N
MW536.98 g/mol
LogP1.08
Rot. Bonds5

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

N-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 86764159) has the molecular formula C25H25ClN8O4 and a molecular weight of 536.98 g/mol. Its IUPAC name is N-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID86764159
Molecular FormulaC25H25ClN8O4
Molecular Weight536.98 g/mol
Exact Mass536.17
IUPAC NameN-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cn2)n(C)c1=O
InChIInChI=1S/C25H25ClN8O4/c1-30-22-21(24(37)31(2)25(30)38)34(15-28-22)14-20(35)29-19-8-7-18(13-27-19)32-9-11-33(12-10-32)23(36)16-3-5-17(26)6-4-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,27,29,35)
InChIKeyPVMVXEULGWVRCT-UHFFFAOYSA-N
XLogP1.08
TPSA127.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.98
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 86764159) is N-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cn2)n(C)c1=O.
What is the InChIKey of N-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is PVMVXEULGWVRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN8O4/c1-30-22-21(24(37)31(2)25(30)38)34(15-28-22)14-20(35)29-19-8-7-18(13-27-19)32-9-11-33(12-10-32)23(36)16-3-5-17(26)6-4-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,27,29,35).
What are the key properties of N-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 536.98 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 86764159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).