7-N-benzyl-6-chloro-4-N,4-N-dimethyl-2-piperazin-1-ylpteridine-4,7-diamine

C19H23ClN8 — CID 3024655

IUPAC7-N-benzyl-6-chloro-4-N,4-N-dimethyl-2-piperazin-1-ylpteridine-4,7-diamine
SMILESCN(C)c1nc(N2CCNCC2)nc2nc(NCc3ccccc3)c(Cl)nc12
InChIInChI=1S/C19H23ClN8/c1-27(2)18-14-16(25-19(26-18)28-10-8-21-9-11-28)24-17(15(20)23-14)22-12-13-6-4-3-5-7-13/h3-7,21H,8-12H2,1-2H3,(H,22,24,25,26)
InChIKeyKNPLFFHAIBJZBG-UHFFFAOYSA-N
MW398.90 g/mol
LogP2.16
Rot. Bonds5

About 7-N-benzyl-6-chloro-4-N,4-N-dimethyl-2-piperazin-1-ylpteridine-4,7-diamine

7-N-benzyl-6-chloro-4-N,4-N-dimethyl-2-piperazin-1-ylpteridine-4,7-diamine (PubChem CID 3024655) has the molecular formula C19H23ClN8 and a molecular weight of 398.90 g/mol. Its IUPAC name is 7-N-benzyl-6-chloro-4-N,4-N-dimethyl-2-piperazin-1-ylpteridine-4,7-diamine.

Molecular Properties

Compound Name7-N-benzyl-6-chloro-4-N,4-N-dimethyl-2-piperazin-1-ylpteridine-4,7-diamine
PubChem CID3024655
Molecular FormulaC19H23ClN8
Molecular Weight398.90 g/mol
Exact Mass398.17
IUPAC Name7-N-benzyl-6-chloro-4-N,4-N-dimethyl-2-piperazin-1-ylpteridine-4,7-diamine
SMILESCN(C)c1nc(N2CCNCC2)nc2nc(NCc3ccccc3)c(Cl)nc12
InChIInChI=1S/C19H23ClN8/c1-27(2)18-14-16(25-19(26-18)28-10-8-21-9-11-28)24-17(15(20)23-14)22-12-13-6-4-3-5-7-13/h3-7,21H,8-12H2,1-2H3,(H,22,24,25,26)
InChIKeyKNPLFFHAIBJZBG-UHFFFAOYSA-N
XLogP2.16
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-N-benzyl-6-chloro-4-N,4-N-dimethyl-2-piperazin-1-ylpteridine-4,7-diamine?
The IUPAC name of 7-N-benzyl-6-chloro-4-N,4-N-dimethyl-2-piperazin-1-ylpteridine-4,7-diamine (CID 3024655) is 7-N-benzyl-6-chloro-4-N,4-N-dimethyl-2-piperazin-1-ylpteridine-4,7-diamine.
What is the SMILES notation for 7-N-benzyl-6-chloro-4-N,4-N-dimethyl-2-piperazin-1-ylpteridine-4,7-diamine?
The canonical SMILES for 7-N-benzyl-6-chloro-4-N,4-N-dimethyl-2-piperazin-1-ylpteridine-4,7-diamine is CN(C)c1nc(N2CCNCC2)nc2nc(NCc3ccccc3)c(Cl)nc12.
What is the InChIKey of 7-N-benzyl-6-chloro-4-N,4-N-dimethyl-2-piperazin-1-ylpteridine-4,7-diamine?
The InChIKey is KNPLFFHAIBJZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN8/c1-27(2)18-14-16(25-19(26-18)28-10-8-21-9-11-28)24-17(15(20)23-14)22-12-13-6-4-3-5-7-13/h3-7,21H,8-12H2,1-2H3,(H,22,24,25,26).
What are the key properties of 7-N-benzyl-6-chloro-4-N,4-N-dimethyl-2-piperazin-1-ylpteridine-4,7-diamine?
7-N-benzyl-6-chloro-4-N,4-N-dimethyl-2-piperazin-1-ylpteridine-4,7-diamine has a molecular weight of 398.90 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-benzyl-6-chloro-4-N,4-N-dimethyl-2-piperazin-1-ylpteridine-4,7-diamine is sourced from PubChem (CID 3024655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).