5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

C31H38FN7OS — CID 163246983

IUPAC5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCCc1c(Oc2cccc(N3CCN(C)CC3)c2F)nc(NSc2cnn(C)c2)nc1-c1ccccc1CC(C)C
InChIInChI=1S/C31H38FN7OS/c1-6-24-29(25-11-8-7-10-22(25)18-21(2)3)34-31(36-41-23-19-33-38(5)20-23)35-30(24)40-27-13-9-12-26(28(27)32)39-16-14-37(4)15-17-39/h7-13,19-21H,6,14-18H2,1-5H3,(H,34,35,36)
InChIKeyYFMFILRDMJNMDU-UHFFFAOYSA-N
MW575.76 g/mol
LogP6.44
Rot. Bonds10

About 5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (PubChem CID 163246983) has the molecular formula C31H38FN7OS and a molecular weight of 575.76 g/mol. Its IUPAC name is 5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
PubChem CID163246983
Molecular FormulaC31H38FN7OS
Molecular Weight575.76 g/mol
Exact Mass575.28
IUPAC Name5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCCc1c(Oc2cccc(N3CCN(C)CC3)c2F)nc(NSc2cnn(C)c2)nc1-c1ccccc1CC(C)C
InChIInChI=1S/C31H38FN7OS/c1-6-24-29(25-11-8-7-10-22(25)18-21(2)3)34-31(36-41-23-19-33-38(5)20-23)35-30(24)40-27-13-9-12-26(28(27)32)39-16-14-37(4)15-17-39/h7-13,19-21H,6,14-18H2,1-5H3,(H,34,35,36)
InChIKeyYFMFILRDMJNMDU-UHFFFAOYSA-N
XLogP6.44
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.76
LogP ≤ 56.44
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 5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The IUPAC name of 5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (CID 163246983) is 5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.
What is the SMILES notation for 5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The canonical SMILES for 5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is CCc1c(Oc2cccc(N3CCN(C)CC3)c2F)nc(NSc2cnn(C)c2)nc1-c1ccccc1CC(C)C.
What is the InChIKey of 5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The InChIKey is YFMFILRDMJNMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN7OS/c1-6-24-29(25-11-8-7-10-22(25)18-21(2)3)34-31(36-41-23-19-33-38(5)20-23)35-30(24)40-27-13-9-12-26(28(27)32)39-16-14-37(4)15-17-39/h7-13,19-21H,6,14-18H2,1-5H3,(H,34,35,36).
What are the key properties of 5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine has a molecular weight of 575.76 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 163246983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).