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

C31H36FN7OS — CID 163246953

IUPAC4-(2-cyclobutylphenyl)-5-ethyl-6-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCCc1c(Oc2cccc(N3CCN(C)CC3)c2F)nc(NSc2cnn(C)c2)nc1-c1ccccc1C1CCC1
InChIInChI=1S/C31H36FN7OS/c1-4-23-29(25-12-6-5-11-24(25)21-9-7-10-21)34-31(36-41-22-19-33-38(3)20-22)35-30(23)40-27-14-8-13-26(28(27)32)39-17-15-37(2)16-18-39/h5-6,8,11-14,19-21H,4,7,9-10,15-18H2,1-3H3,(H,34,35,36)
InChIKeyBNWZNELVICGZFT-UHFFFAOYSA-N
MW573.74 g/mol
LogP6.51
Rot. Bonds9

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

4-(2-cyclobutylphenyl)-5-ethyl-6-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (PubChem CID 163246953) has the molecular formula C31H36FN7OS and a molecular weight of 573.74 g/mol. Its IUPAC name is 4-(2-cyclobutylphenyl)-5-ethyl-6-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-cyclobutylphenyl)-5-ethyl-6-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
PubChem CID163246953
Molecular FormulaC31H36FN7OS
Molecular Weight573.74 g/mol
Exact Mass573.27
IUPAC Name4-(2-cyclobutylphenyl)-5-ethyl-6-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCCc1c(Oc2cccc(N3CCN(C)CC3)c2F)nc(NSc2cnn(C)c2)nc1-c1ccccc1C1CCC1
InChIInChI=1S/C31H36FN7OS/c1-4-23-29(25-12-6-5-11-24(25)21-9-7-10-21)34-31(36-41-22-19-33-38(3)20-22)35-30(23)40-27-14-8-13-26(28(27)32)39-17-15-37(2)16-18-39/h5-6,8,11-14,19-21H,4,7,9-10,15-18H2,1-3H3,(H,34,35,36)
InChIKeyBNWZNELVICGZFT-UHFFFAOYSA-N
XLogP6.51
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 56.51
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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Related Compounds

3-(4-Fluoro-phenyl)-2-(2-phenoxy-pyrimidin-4-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 44394880
US20240239774, Example 72
CID 166101868
4-[1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 10435356
4-[4-[(E)-3-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 18545307
4-[4-[(E)-3-[4-[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-2-amine
CID 20578985
3-[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]oxy-N,N-dimethylaniline
CID 21076960
2-[2-Fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]aniline
CID 69436824
2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxy-N-phenylaniline
CID 69436825
4-[4-[3-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 70029199
N-[3-ethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine
CID 154967762
1-methyl-N-[4-[4-(1-methylpiperidin-4-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide
CID 163246831
N-[4-(2,6-dimethylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163246836

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclobutylphenyl)-5-ethyl-6-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The IUPAC name of 4-(2-cyclobutylphenyl)-5-ethyl-6-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (CID 163246953) is 4-(2-cyclobutylphenyl)-5-ethyl-6-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.
What is the SMILES notation for 4-(2-cyclobutylphenyl)-5-ethyl-6-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The canonical SMILES for 4-(2-cyclobutylphenyl)-5-ethyl-6-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is CCc1c(Oc2cccc(N3CCN(C)CC3)c2F)nc(NSc2cnn(C)c2)nc1-c1ccccc1C1CCC1.
What is the InChIKey of 4-(2-cyclobutylphenyl)-5-ethyl-6-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The InChIKey is BNWZNELVICGZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7OS/c1-4-23-29(25-12-6-5-11-24(25)21-9-7-10-21)34-31(36-41-22-19-33-38(3)20-22)35-30(23)40-27-14-8-13-26(28(27)32)39-17-15-37(2)16-18-39/h5-6,8,11-14,19-21H,4,7,9-10,15-18H2,1-3H3,(H,34,35,36).
What are the key properties of 4-(2-cyclobutylphenyl)-5-ethyl-6-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
4-(2-cyclobutylphenyl)-5-ethyl-6-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine has a molecular weight of 573.74 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclobutylphenyl)-5-ethyl-6-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 163246953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).