4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C21H23ClN6O — CID 141326176

IUPAC4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Oc4cccc(N)c4)n3)cc2)CC1
InChIInChI=1S/C21H23ClN6O/c1-27-9-11-28(12-10-27)17-7-5-16(6-8-17)25-21-24-14-19(22)20(26-21)29-18-4-2-3-15(23)13-18/h2-8,13-14H,9-12,23H2,1H3,(H,24,25,26)
InChIKeyOQNDXSAIFGXTHK-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.00
Rot. Bonds5

About 4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 141326176) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is 4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID141326176
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Oc4cccc(N)c4)n3)cc2)CC1
InChIInChI=1S/C21H23ClN6O/c1-27-9-11-28(12-10-27)17-7-5-16(6-8-17)25-21-24-14-19(22)20(26-21)29-18-4-2-3-15(23)13-18/h2-8,13-14H,9-12,23H2,1H3,(H,24,25,26)
InChIKeyOQNDXSAIFGXTHK-UHFFFAOYSA-N
XLogP4.00
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one
CID 72703144
N-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide
CID 164615213
1-[3-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 72703146
4-(3-aminophenoxy)-5-(4-methylpiperazin-1-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 163280858
4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 146216301
N-[3-[5-chloro-2-[2-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 154985414
4-(2-aminophenoxy)-5-chloro-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrimidin-2-amine
CID 59362995
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide
CID 90655433
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hydroxylamine
CID 155068136
3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide
CID 44526828
(Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide
CID 118736541
N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(2-oxopyrrolidin-1-yl)phenoxy]pyrimidine-5-carboxamide
CID 69063404

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 141326176) is 4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3ncc(Cl)c(Oc4cccc(N)c4)n3)cc2)CC1.
What is the InChIKey of 4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is OQNDXSAIFGXTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-27-9-11-28(12-10-27)17-7-5-16(6-8-17)25-21-24-14-19(22)20(26-21)29-18-4-2-3-15(23)13-18/h2-8,13-14H,9-12,23H2,1H3,(H,24,25,26).
What are the key properties of 4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 410.91 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 141326176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).