[2-amino-3-chloro-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenyl] formate

C21H22ClN5O2 — CID 171852088

IUPAC[2-amino-3-chloro-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenyl] formate
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(Cl)c(N)c3OC=O)c3ccccc23)C1
InChIInChI=1S/C21H22ClN5O2/c1-27-10-4-5-13(11-27)24-21-15-7-3-2-6-14(15)19(25-26-21)16-8-9-17(22)18(23)20(16)29-12-28/h2-3,6-9,12-13H,4-5,10-11,23H2,1H3,(H,24,26)/t13-/m1/s1
InChIKeyGUKXXBIJNLEPAN-CYBMUJFWSA-N
MW411.89 g/mol
LogP3.57
Rot. Bonds5

About [2-amino-3-chloro-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenyl] formate

[2-amino-3-chloro-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenyl] formate (PubChem CID 171852088) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is [2-amino-3-chloro-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenyl] formate.

Molecular Properties

Compound Name[2-amino-3-chloro-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenyl] formate
PubChem CID171852088
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name[2-amino-3-chloro-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenyl] formate
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(Cl)c(N)c3OC=O)c3ccccc23)C1
InChIInChI=1S/C21H22ClN5O2/c1-27-10-4-5-13(11-27)24-21-15-7-3-2-6-14(15)19(25-26-21)16-8-9-17(22)18(23)20(16)29-12-28/h2-3,6-9,12-13H,4-5,10-11,23H2,1H3,(H,24,26)/t13-/m1/s1
InChIKeyGUKXXBIJNLEPAN-CYBMUJFWSA-N
XLogP3.57
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 170156820
4-(4-cyclopropyl-2-methoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]phthalazin-1-amine
CID 166151208
2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 171852070
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile
CID 166151237
N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine
CID 170553920
4-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine
CID 175599366
4-[2-(methoxymethoxy)-4-(2-trimethylsilylethynyl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine
CID 175599400
formic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 175599345
[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate
CID 171852081
5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]thieno[3,4-d]pyridazin-1-yl]phenol
CID 166460066
2-[6-cyclopropyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-methylphenol
CID 166151402

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-chloro-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenyl] formate?
The IUPAC name of [2-amino-3-chloro-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenyl] formate (CID 171852088) is [2-amino-3-chloro-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenyl] formate.
What is the SMILES notation for [2-amino-3-chloro-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenyl] formate?
The canonical SMILES for [2-amino-3-chloro-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenyl] formate is CN1CCC[C@@H](Nc2nnc(-c3ccc(Cl)c(N)c3OC=O)c3ccccc23)C1.
What is the InChIKey of [2-amino-3-chloro-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenyl] formate?
The InChIKey is GUKXXBIJNLEPAN-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-27-10-4-5-13(11-27)24-21-15-7-3-2-6-14(15)19(25-26-21)16-8-9-17(22)18(23)20(16)29-12-28/h2-3,6-9,12-13H,4-5,10-11,23H2,1H3,(H,24,26)/t13-/m1/s1.
What are the key properties of [2-amino-3-chloro-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenyl] formate?
[2-amino-3-chloro-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenyl] formate has a molecular weight of 411.89 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-chloro-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenyl] formate is sourced from PubChem (CID 171852088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).