trans-(1S,2S)-2-[3-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]phenyl]cyclopropane-1-carboxylic acid

C21H23N7O2 — CID 171653785

IUPACtrans-(1S,2S)-2-[3-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCN1CCN(c2nc(Nc3cccc([C@H]4C[C@@H]4C(=O)O)c3)c3nccnc3n2)CC1
InChIInChI=1S/C21H23N7O2/c1-27-7-9-28(10-8-27)21-25-18-17(22-5-6-23-18)19(26-21)24-14-4-2-3-13(11-14)15-12-16(15)20(29)30/h2-6,11,15-16H,7-10,12H2,1H3,(H,29,30)(H,23,24,25,26)/t15-,16+/m1/s1
InChIKeyWPYHPJMRNZICMR-CVEARBPZSA-N
MW405.46 g/mol
LogP2.10
Rot. Bonds5

About trans-(1S,2S)-2-[3-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]phenyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[3-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 171653785) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is trans-(1S,2S)-2-[3-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[3-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID171653785
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Nametrans-(1S,2S)-2-[3-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCN1CCN(c2nc(Nc3cccc([C@H]4C[C@@H]4C(=O)O)c3)c3nccnc3n2)CC1
InChIInChI=1S/C21H23N7O2/c1-27-7-9-28(10-8-27)21-25-18-17(22-5-6-23-18)19(26-21)24-14-4-2-3-13(11-14)15-12-16(15)20(29)30/h2-6,11,15-16H,7-10,12H2,1H3,(H,29,30)(H,23,24,25,26)/t15-,16+/m1/s1
InChIKeyWPYHPJMRNZICMR-CVEARBPZSA-N
XLogP2.10
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[3-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[3-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]phenyl]cyclopropane-1-carboxylic acid (CID 171653785) is trans-(1S,2S)-2-[3-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[3-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[3-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]phenyl]cyclopropane-1-carboxylic acid is CN1CCN(c2nc(Nc3cccc([C@H]4C[C@@H]4C(=O)O)c3)c3nccnc3n2)CC1.
What is the InChIKey of trans-(1S,2S)-2-[3-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is WPYHPJMRNZICMR-CVEARBPZSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-27-7-9-28(10-8-27)21-25-18-17(22-5-6-23-18)19(26-21)24-14-4-2-3-13(11-14)15-12-16(15)20(29)30/h2-6,11,15-16H,7-10,12H2,1H3,(H,29,30)(H,23,24,25,26)/t15-,16+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[3-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]phenyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[3-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 405.46 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[3-[[2-(4-methylpiperazin-1-yl)pteridin-4-yl]amino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 171653785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).