5-(1,1-difluoroethyl)-4-(2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

C29H32F2N6OS — CID 163246956

IUPAC5-(1,1-difluoroethyl)-4-(2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2ccc(C3CCN(C)CC3)cc2)c1C(C)(F)F
InChIInChI=1S/C29H32F2N6OS/c1-19-7-5-6-8-24(19)26-25(29(2,30)31)27(34-28(33-26)35-39-23-17-32-37(4)18-23)38-22-11-9-20(10-12-22)21-13-15-36(3)16-14-21/h5-12,17-18,21H,13-16H2,1-4H3,(H,33,34,35)
InChIKeyHLWYMMFSMISYHB-UHFFFAOYSA-N
MW550.68 g/mol
LogP7.02
Rot. Bonds8

About 5-(1,1-difluoroethyl)-4-(2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

5-(1,1-difluoroethyl)-4-(2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (PubChem CID 163246956) has the molecular formula C29H32F2N6OS and a molecular weight of 550.68 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-4-(2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-4-(2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
PubChem CID163246956
Molecular FormulaC29H32F2N6OS
Molecular Weight550.68 g/mol
Exact Mass550.23
IUPAC Name5-(1,1-difluoroethyl)-4-(2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2ccc(C3CCN(C)CC3)cc2)c1C(C)(F)F
InChIInChI=1S/C29H32F2N6OS/c1-19-7-5-6-8-24(19)26-25(29(2,30)31)27(34-28(33-26)35-39-23-17-32-37(4)18-23)38-22-11-9-20(10-12-22)21-13-15-36(3)16-14-21/h5-12,17-18,21H,13-16H2,1-4H3,(H,33,34,35)
InChIKeyHLWYMMFSMISYHB-UHFFFAOYSA-N
XLogP7.02
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-4-(2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The IUPAC name of 5-(1,1-difluoroethyl)-4-(2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (CID 163246956) is 5-(1,1-difluoroethyl)-4-(2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.
What is the SMILES notation for 5-(1,1-difluoroethyl)-4-(2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The canonical SMILES for 5-(1,1-difluoroethyl)-4-(2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is Cc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2ccc(C3CCN(C)CC3)cc2)c1C(C)(F)F.
What is the InChIKey of 5-(1,1-difluoroethyl)-4-(2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The InChIKey is HLWYMMFSMISYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6OS/c1-19-7-5-6-8-24(19)26-25(29(2,30)31)27(34-28(33-26)35-39-23-17-32-37(4)18-23)38-22-11-9-20(10-12-22)21-13-15-36(3)16-14-21/h5-12,17-18,21H,13-16H2,1-4H3,(H,33,34,35).
What are the key properties of 5-(1,1-difluoroethyl)-4-(2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
5-(1,1-difluoroethyl)-4-(2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine has a molecular weight of 550.68 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-4-(2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 163246956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).