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

C26H27ClFN7OS — CID 163247460

IUPAC4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2Cl)c1F
InChIInChI=1S/C26H27ClFN7OS/c1-17-7-4-5-8-19(17)24-23(28)25(31-26(30-24)32-37-18-15-29-34(3)16-18)36-21-10-6-9-20(22(21)27)35-13-11-33(2)12-14-35/h4-10,15-16H,11-14H2,1-3H3,(H,30,31,32)
InChIKeyKDKMEARSYSRYCR-UHFFFAOYSA-N
MW540.07 g/mol
LogP5.64
Rot. Bonds7

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

4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (PubChem CID 163247460) has the molecular formula C26H27ClFN7OS and a molecular weight of 540.07 g/mol. Its IUPAC name is 4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
PubChem CID163247460
Molecular FormulaC26H27ClFN7OS
Molecular Weight540.07 g/mol
Exact Mass539.17
IUPAC Name4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2Cl)c1F
InChIInChI=1S/C26H27ClFN7OS/c1-17-7-4-5-8-19(17)24-23(28)25(31-26(30-24)32-37-18-15-29-34(3)16-18)36-21-10-6-9-20(22(21)27)35-13-11-33(2)12-14-35/h4-10,15-16H,11-14H2,1-3H3,(H,30,31,32)
InChIKeyKDKMEARSYSRYCR-UHFFFAOYSA-N
XLogP5.64
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.07
LogP ≤ 55.64
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-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The IUPAC name of 4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (CID 163247460) is 4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.
What is the SMILES notation for 4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The canonical SMILES for 4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is Cc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2Cl)c1F.
What is the InChIKey of 4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The InChIKey is KDKMEARSYSRYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN7OS/c1-17-7-4-5-8-19(17)24-23(28)25(31-26(30-24)32-37-18-15-29-34(3)16-18)36-21-10-6-9-20(22(21)27)35-13-11-33(2)12-14-35/h4-10,15-16H,11-14H2,1-3H3,(H,30,31,32).
What are the key properties of 4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine has a molecular weight of 540.07 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 163247460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).