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

C27H28F3N7OS — CID 163246972

IUPAC5-(difluoromethyl)-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2F)c1C(F)F
InChIInChI=1S/C27H28F3N7OS/c1-17-7-4-5-8-19(17)24-22(25(29)30)26(33-27(32-24)34-39-18-15-31-36(3)16-18)38-21-10-6-9-20(23(21)28)37-13-11-35(2)12-14-37/h4-10,15-16,25H,11-14H2,1-3H3,(H,32,33,34)
InChIKeyWQFQMRCNXRQKQW-UHFFFAOYSA-N
MW555.63 g/mol
LogP5.93
Rot. Bonds8

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

5-(difluoromethyl)-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (PubChem CID 163246972) has the molecular formula C27H28F3N7OS and a molecular weight of 555.63 g/mol. Its IUPAC name is 5-(difluoromethyl)-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name5-(difluoromethyl)-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
PubChem CID163246972
Molecular FormulaC27H28F3N7OS
Molecular Weight555.63 g/mol
Exact Mass555.20
IUPAC Name5-(difluoromethyl)-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2F)c1C(F)F
InChIInChI=1S/C27H28F3N7OS/c1-17-7-4-5-8-19(17)24-22(25(29)30)26(33-27(32-24)34-39-18-15-31-36(3)16-18)38-21-10-6-9-20(23(21)28)37-13-11-35(2)12-14-37/h4-10,15-16,25H,11-14H2,1-3H3,(H,32,33,34)
InChIKeyWQFQMRCNXRQKQW-UHFFFAOYSA-N
XLogP5.93
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 55.93
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-(difluoromethyl)-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The IUPAC name of 5-(difluoromethyl)-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (CID 163246972) is 5-(difluoromethyl)-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.
What is the SMILES notation for 5-(difluoromethyl)-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The canonical SMILES for 5-(difluoromethyl)-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is Cc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2F)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The InChIKey is WQFQMRCNXRQKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7OS/c1-17-7-4-5-8-19(17)24-22(25(29)30)26(33-27(32-24)34-39-18-15-31-36(3)16-18)38-21-10-6-9-20(23(21)28)37-13-11-35(2)12-14-37/h4-10,15-16,25H,11-14H2,1-3H3,(H,32,33,34).
What are the key properties of 5-(difluoromethyl)-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
5-(difluoromethyl)-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine has a molecular weight of 555.63 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 163246972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).