N-(3-aminophenyl)sulfanyl-4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine

C30H33ClN6OS — CID 167004955

IUPACN-(3-aminophenyl)sulfanyl-4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
SMILESCC(C)c1ccccc1-c1cc(Oc2cc(N3CCN(C)CC3)ccc2Cl)nc(NSc2cccc(N)c2)n1
InChIInChI=1S/C30H33ClN6OS/c1-20(2)24-9-4-5-10-25(24)27-19-29(34-30(33-27)35-39-23-8-6-7-21(32)17-23)38-28-18-22(11-12-26(28)31)37-15-13-36(3)14-16-37/h4-12,17-20H,13-16,32H2,1-3H3,(H,33,34,35)
InChIKeyMPMBROCYEQPCFU-UHFFFAOYSA-N
MW561.16 g/mol
LogP7.17
Rot. Bonds8

About N-(3-aminophenyl)sulfanyl-4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine

N-(3-aminophenyl)sulfanyl-4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine (PubChem CID 167004955) has the molecular formula C30H33ClN6OS and a molecular weight of 561.16 g/mol. Its IUPAC name is N-(3-aminophenyl)sulfanyl-4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-aminophenyl)sulfanyl-4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
PubChem CID167004955
Molecular FormulaC30H33ClN6OS
Molecular Weight561.16 g/mol
Exact Mass560.21
IUPAC NameN-(3-aminophenyl)sulfanyl-4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
SMILESCC(C)c1ccccc1-c1cc(Oc2cc(N3CCN(C)CC3)ccc2Cl)nc(NSc2cccc(N)c2)n1
InChIInChI=1S/C30H33ClN6OS/c1-20(2)24-9-4-5-10-25(24)27-19-29(34-30(33-27)35-39-23-8-6-7-21(32)17-23)38-28-18-22(11-12-26(28)31)37-15-13-36(3)14-16-37/h4-12,17-20H,13-16,32H2,1-3H3,(H,33,34,35)
InChIKeyMPMBROCYEQPCFU-UHFFFAOYSA-N
XLogP7.17
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.16
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247457
N-(4-aminophenyl)sulfanyl-4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 163246939
3-amino-N-[4-[4-chloro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247280
N-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 163247061
N-(3-aminophenyl)sulfanyl-4-(2-methylphenoxy)-5-propan-2-yl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 163247024
3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 170392697
4-[2,6-di(propan-2-yl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine
CID 163248035
4-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 167004978
methoxy-[3-[[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]azanium
CID 163246970
1-(4-chloro-3-methoxyphenyl)-4-methylpiperazine
CID 143061679
4-(2,6-dimethylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 167004880
3-amino-N-[4-(2-piperidin-3-ylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 170397168

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)sulfanyl-4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?
The IUPAC name of N-(3-aminophenyl)sulfanyl-4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine (CID 167004955) is N-(3-aminophenyl)sulfanyl-4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-aminophenyl)sulfanyl-4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-(3-aminophenyl)sulfanyl-4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine is CC(C)c1ccccc1-c1cc(Oc2cc(N3CCN(C)CC3)ccc2Cl)nc(NSc2cccc(N)c2)n1.
What is the InChIKey of N-(3-aminophenyl)sulfanyl-4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?
The InChIKey is MPMBROCYEQPCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6OS/c1-20(2)24-9-4-5-10-25(24)27-19-29(34-30(33-27)35-39-23-8-6-7-21(32)17-23)38-28-18-22(11-12-26(28)31)37-15-13-36(3)14-16-37/h4-12,17-20H,13-16,32H2,1-3H3,(H,33,34,35).
What are the key properties of N-(3-aminophenyl)sulfanyl-4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?
N-(3-aminophenyl)sulfanyl-4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine has a molecular weight of 561.16 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)sulfanyl-4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 167004955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).