4-[2-(3-methylbutyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine

C31H36F3N7OS — CID 163246928

IUPAC4-[2-(3-methylbutyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(C)CCc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2ccc(N3CCN(C)CC3)cc2)c1C(F)(F)F
InChIInChI=1S/C31H36F3N7OS/c1-21(2)9-10-22-7-5-6-8-26(22)28-27(31(32,33)34)29(37-30(36-28)38-43-25-19-35-40(4)20-25)42-24-13-11-23(12-14-24)41-17-15-39(3)16-18-41/h5-8,11-14,19-21H,9-10,15-18H2,1-4H3,(H,36,37,38)
InChIKeyREHBMCHEHNHITN-UHFFFAOYSA-N
MW611.74 g/mol
LogP7.15
Rot. Bonds10

About 4-[2-(3-methylbutyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine

4-[2-(3-methylbutyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 163246928) has the molecular formula C31H36F3N7OS and a molecular weight of 611.74 g/mol. Its IUPAC name is 4-[2-(3-methylbutyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(3-methylbutyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID163246928
Molecular FormulaC31H36F3N7OS
Molecular Weight611.74 g/mol
Exact Mass611.27
IUPAC Name4-[2-(3-methylbutyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(C)CCc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2ccc(N3CCN(C)CC3)cc2)c1C(F)(F)F
InChIInChI=1S/C31H36F3N7OS/c1-21(2)9-10-22-7-5-6-8-26(22)28-27(31(32,33)34)29(37-30(36-28)38-43-25-19-35-40(4)20-25)42-24-13-11-23(12-14-24)41-17-15-39(3)16-18-41/h5-8,11-14,19-21H,9-10,15-18H2,1-4H3,(H,36,37,38)
InChIKeyREHBMCHEHNHITN-UHFFFAOYSA-N
XLogP7.15
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-[2-(3-methylbutyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[2-(3-methylbutyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine (CID 163246928) is 4-[2-(3-methylbutyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(3-methylbutyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-(3-methylbutyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine is CC(C)CCc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2ccc(N3CCN(C)CC3)cc2)c1C(F)(F)F.
What is the InChIKey of 4-[2-(3-methylbutyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is REHBMCHEHNHITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N7OS/c1-21(2)9-10-22-7-5-6-8-26(22)28-27(31(32,33)34)29(37-30(36-28)38-43-25-19-35-40(4)20-25)42-24-13-11-23(12-14-24)41-17-15-39(3)16-18-41/h5-8,11-14,19-21H,9-10,15-18H2,1-4H3,(H,36,37,38).
What are the key properties of 4-[2-(3-methylbutyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
4-[2-(3-methylbutyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 611.74 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylbutyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 163246928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).