2-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]-N-pyridin-2-ylethanesulfonamide

C18H23N9O2S — CID 157027127

IUPAC2-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]-N-pyridin-2-ylethanesulfonamide
SMILESCN1CCN(c2nc(NCCS(=O)(=O)Nc3ccccn3)c3nccnc3n2)CC1
InChIInChI=1S/C18H23N9O2S/c1-26-9-11-27(12-10-26)18-23-16-15(20-6-7-21-16)17(24-18)22-8-13-30(28,29)25-14-4-2-3-5-19-14/h2-7H,8-13H2,1H3,(H,19,25)(H,21,22,23,24)
InChIKeyAWOKOCPNTGPSJO-UHFFFAOYSA-N
MW429.51 g/mol
LogP0.42
Rot. Bonds7

About 2-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]-N-pyridin-2-ylethanesulfonamide

2-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]-N-pyridin-2-ylethanesulfonamide (PubChem CID 157027127) has the molecular formula C18H23N9O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is 2-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]-N-pyridin-2-ylethanesulfonamide.

Molecular Properties

Compound Name2-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]-N-pyridin-2-ylethanesulfonamide
PubChem CID157027127
Molecular FormulaC18H23N9O2S
Molecular Weight429.51 g/mol
Exact Mass429.17
IUPAC Name2-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]-N-pyridin-2-ylethanesulfonamide
SMILESCN1CCN(c2nc(NCCS(=O)(=O)Nc3ccccn3)c3nccnc3n2)CC1
InChIInChI=1S/C18H23N9O2S/c1-26-9-11-27(12-10-26)18-23-16-15(20-6-7-21-16)17(24-18)22-8-13-30(28,29)25-14-4-2-3-5-19-14/h2-7H,8-13H2,1H3,(H,19,25)(H,21,22,23,24)
InChIKeyAWOKOCPNTGPSJO-UHFFFAOYSA-N
XLogP0.42
TPSA129.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]-N-pyridin-2-ylethanesulfonamide?
The IUPAC name of 2-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]-N-pyridin-2-ylethanesulfonamide (CID 157027127) is 2-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]-N-pyridin-2-ylethanesulfonamide.
What is the SMILES notation for 2-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]-N-pyridin-2-ylethanesulfonamide?
The canonical SMILES for 2-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]-N-pyridin-2-ylethanesulfonamide is CN1CCN(c2nc(NCCS(=O)(=O)Nc3ccccn3)c3nccnc3n2)CC1.
What is the InChIKey of 2-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]-N-pyridin-2-ylethanesulfonamide?
The InChIKey is AWOKOCPNTGPSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N9O2S/c1-26-9-11-27(12-10-26)18-23-16-15(20-6-7-21-16)17(24-18)22-8-13-30(28,29)25-14-4-2-3-5-19-14/h2-7H,8-13H2,1H3,(H,19,25)(H,21,22,23,24).
What are the key properties of 2-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]-N-pyridin-2-ylethanesulfonamide?
2-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]-N-pyridin-2-ylethanesulfonamide has a molecular weight of 429.51 g/mol, XLogP of 0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]-N-pyridin-2-ylethanesulfonamide is sourced from PubChem (CID 157027127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).