6-(3,4-dimethoxyphenyl)-4-[2-(naphthalen-1-ylmethyl)piperazin-1-yl]pteridin-2-amine

C29H29N7O2 — CID 69449995

IUPAC6-(3,4-dimethoxyphenyl)-4-[2-(naphthalen-1-ylmethyl)piperazin-1-yl]pteridin-2-amine
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCNCC4Cc4cccc5ccccc45)c3n2)cc1OC
InChIInChI=1S/C29H29N7O2/c1-37-24-11-10-20(15-25(24)38-2)23-17-32-27-26(33-23)28(35-29(30)34-27)36-13-12-31-16-21(36)14-19-8-5-7-18-6-3-4-9-22(18)19/h3-11,15,17,21,31H,12-14,16H2,1-2H3,(H2,30,32,34,35)
InChIKeyMJNNJTYILNGEQF-UHFFFAOYSA-N
MW507.60 g/mol
LogP3.86
Rot. Bonds6

About 6-(3,4-dimethoxyphenyl)-4-[2-(naphthalen-1-ylmethyl)piperazin-1-yl]pteridin-2-amine

6-(3,4-dimethoxyphenyl)-4-[2-(naphthalen-1-ylmethyl)piperazin-1-yl]pteridin-2-amine (PubChem CID 69449995) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-4-[2-(naphthalen-1-ylmethyl)piperazin-1-yl]pteridin-2-amine.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-4-[2-(naphthalen-1-ylmethyl)piperazin-1-yl]pteridin-2-amine
PubChem CID69449995
Molecular FormulaC29H29N7O2
Molecular Weight507.60 g/mol
Exact Mass507.24
IUPAC Name6-(3,4-dimethoxyphenyl)-4-[2-(naphthalen-1-ylmethyl)piperazin-1-yl]pteridin-2-amine
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCNCC4Cc4cccc5ccccc45)c3n2)cc1OC
InChIInChI=1S/C29H29N7O2/c1-37-24-11-10-20(15-25(24)38-2)23-17-32-27-26(33-23)28(35-29(30)34-27)36-13-12-31-16-21(36)14-19-8-5-7-18-6-3-4-9-22(18)19/h3-11,15,17,21,31H,12-14,16H2,1-2H3,(H2,30,32,34,35)
InChIKeyMJNNJTYILNGEQF-UHFFFAOYSA-N
XLogP3.86
TPSA111.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-4-[2-(naphthalen-1-ylmethyl)piperazin-1-yl]pteridin-2-amine?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-4-[2-(naphthalen-1-ylmethyl)piperazin-1-yl]pteridin-2-amine (CID 69449995) is 6-(3,4-dimethoxyphenyl)-4-[2-(naphthalen-1-ylmethyl)piperazin-1-yl]pteridin-2-amine.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-4-[2-(naphthalen-1-ylmethyl)piperazin-1-yl]pteridin-2-amine?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-4-[2-(naphthalen-1-ylmethyl)piperazin-1-yl]pteridin-2-amine is COc1ccc(-c2cnc3nc(N)nc(N4CCNCC4Cc4cccc5ccccc45)c3n2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-4-[2-(naphthalen-1-ylmethyl)piperazin-1-yl]pteridin-2-amine?
The InChIKey is MJNNJTYILNGEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-37-24-11-10-20(15-25(24)38-2)23-17-32-27-26(33-23)28(35-29(30)34-27)36-13-12-31-16-21(36)14-19-8-5-7-18-6-3-4-9-22(18)19/h3-11,15,17,21,31H,12-14,16H2,1-2H3,(H2,30,32,34,35).
What are the key properties of 6-(3,4-dimethoxyphenyl)-4-[2-(naphthalen-1-ylmethyl)piperazin-1-yl]pteridin-2-amine?
6-(3,4-dimethoxyphenyl)-4-[2-(naphthalen-1-ylmethyl)piperazin-1-yl]pteridin-2-amine has a molecular weight of 507.60 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-4-[2-(naphthalen-1-ylmethyl)piperazin-1-yl]pteridin-2-amine is sourced from PubChem (CID 69449995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).