4-chloro-6-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine

C21H20Cl2F5N7OS — CID 163247766

IUPAC4-chloro-6-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine
SMILESCN1CCN(c2cccc(Oc3nc(NSc4cnn(C)c4)nc(Cl)c3C(F)(F)C(F)(F)F)c2Cl)CC1
InChIInChI=1S/C21H20Cl2F5N7OS/c1-33-6-8-35(9-7-33)13-4-3-5-14(16(13)22)36-18-15(20(24,25)21(26,27)28)17(23)30-19(31-18)32-37-12-10-29-34(2)11-12/h3-5,10-11H,6-9H2,1-2H3,(H,30,31,32)
InChIKeyFRNWNLUQLZVDRG-UHFFFAOYSA-N
MW584.40 g/mol
LogP5.83
Rot. Bonds7

About 4-chloro-6-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine

4-chloro-6-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine (PubChem CID 163247766) has the molecular formula C21H20Cl2F5N7OS and a molecular weight of 584.40 g/mol. Its IUPAC name is 4-chloro-6-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine
PubChem CID163247766
Molecular FormulaC21H20Cl2F5N7OS
Molecular Weight584.40 g/mol
Exact Mass583.07
IUPAC Name4-chloro-6-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine
SMILESCN1CCN(c2cccc(Oc3nc(NSc4cnn(C)c4)nc(Cl)c3C(F)(F)C(F)(F)F)c2Cl)CC1
InChIInChI=1S/C21H20Cl2F5N7OS/c1-33-6-8-35(9-7-33)13-4-3-5-14(16(13)22)36-18-15(20(24,25)21(26,27)28)17(23)30-19(31-18)32-37-12-10-29-34(2)11-12/h3-5,10-11H,6-9H2,1-2H3,(H,30,31,32)
InChIKeyFRNWNLUQLZVDRG-UHFFFAOYSA-N
XLogP5.83
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.40
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-chloro-6-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine (CID 163247766) is 4-chloro-6-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine is CN1CCN(c2cccc(Oc3nc(NSc4cnn(C)c4)nc(Cl)c3C(F)(F)C(F)(F)F)c2Cl)CC1.
What is the InChIKey of 4-chloro-6-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine?
The InChIKey is FRNWNLUQLZVDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F5N7OS/c1-33-6-8-35(9-7-33)13-4-3-5-14(16(13)22)36-18-15(20(24,25)21(26,27)28)17(23)30-19(31-18)32-37-12-10-29-34(2)11-12/h3-5,10-11H,6-9H2,1-2H3,(H,30,31,32).
What are the key properties of 4-chloro-6-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine?
4-chloro-6-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine has a molecular weight of 584.40 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine is sourced from PubChem (CID 163247766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).