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

C29H29F5N6OS — CID 163246903

IUPAC4-(2-methylphenyl)-6-[3-(1-methylpiperidin-3-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine
SMILESCc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2cccc(C3CCCN(C)C3)c2)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C29H29F5N6OS/c1-18-8-4-5-12-23(18)25-24(28(30,31)29(32,33)34)26(37-27(36-25)38-42-22-15-35-40(3)17-22)41-21-11-6-9-19(14-21)20-10-7-13-39(2)16-20/h4-6,8-9,11-12,14-15,17,20H,7,10,13,16H2,1-3H3,(H,36,37,38)
InChIKeySPIXATFDYUUCMX-UHFFFAOYSA-N
MW604.65 g/mol
LogP7.56
Rot. Bonds8

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

4-(2-methylphenyl)-6-[3-(1-methylpiperidin-3-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine (PubChem CID 163246903) has the molecular formula C29H29F5N6OS and a molecular weight of 604.65 g/mol. Its IUPAC name is 4-(2-methylphenyl)-6-[3-(1-methylpiperidin-3-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-methylphenyl)-6-[3-(1-methylpiperidin-3-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine
PubChem CID163246903
Molecular FormulaC29H29F5N6OS
Molecular Weight604.65 g/mol
Exact Mass604.20
IUPAC Name4-(2-methylphenyl)-6-[3-(1-methylpiperidin-3-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine
SMILESCc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2cccc(C3CCCN(C)C3)c2)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C29H29F5N6OS/c1-18-8-4-5-12-23(18)25-24(28(30,31)29(32,33)34)26(37-27(36-25)38-42-22-15-35-40(3)17-22)41-21-11-6-9-19(14-21)20-10-7-13-39(2)16-20/h4-6,8-9,11-12,14-15,17,20H,7,10,13,16H2,1-3H3,(H,36,37,38)
InChIKeySPIXATFDYUUCMX-UHFFFAOYSA-N
XLogP7.56
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.65
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-6-[3-(1-methylpiperidin-3-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine?
The IUPAC name of 4-(2-methylphenyl)-6-[3-(1-methylpiperidin-3-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine (CID 163246903) is 4-(2-methylphenyl)-6-[3-(1-methylpiperidin-3-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-(2-methylphenyl)-6-[3-(1-methylpiperidin-3-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(2-methylphenyl)-6-[3-(1-methylpiperidin-3-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine is Cc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2cccc(C3CCCN(C)C3)c2)c1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(2-methylphenyl)-6-[3-(1-methylpiperidin-3-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine?
The InChIKey is SPIXATFDYUUCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F5N6OS/c1-18-8-4-5-12-23(18)25-24(28(30,31)29(32,33)34)26(37-27(36-25)38-42-22-15-35-40(3)17-22)41-21-11-6-9-19(14-21)20-10-7-13-39(2)16-20/h4-6,8-9,11-12,14-15,17,20H,7,10,13,16H2,1-3H3,(H,36,37,38).
What are the key properties of 4-(2-methylphenyl)-6-[3-(1-methylpiperidin-3-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine?
4-(2-methylphenyl)-6-[3-(1-methylpiperidin-3-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine has a molecular weight of 604.65 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-6-[3-(1-methylpiperidin-3-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-amine is sourced from PubChem (CID 163246903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).