N-[5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C26H28FN7O3S — CID 163247016

IUPACN-[5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2)c1F
InChIInChI=1S/C26H28FN7O3S/c1-18-7-4-5-10-22(18)24-23(27)25(30-26(29-24)31-38(35,36)21-16-28-33(3)17-21)37-20-9-6-8-19(15-20)34-13-11-32(2)12-14-34/h4-10,15-17H,11-14H2,1-3H3,(H,29,30,31)
InChIKeyDFFVNYGYDXTKKG-UHFFFAOYSA-N
MW537.62 g/mol
LogP3.67
Rot. Bonds7

About N-[5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 163247016) has the molecular formula C26H28FN7O3S and a molecular weight of 537.62 g/mol. Its IUPAC name is N-[5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID163247016
Molecular FormulaC26H28FN7O3S
Molecular Weight537.62 g/mol
Exact Mass537.20
IUPAC NameN-[5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2)c1F
InChIInChI=1S/C26H28FN7O3S/c1-18-7-4-5-10-22(18)24-23(27)25(30-26(29-24)31-38(35,36)21-16-28-33(3)17-21)37-20-9-6-8-19(15-20)34-13-11-32(2)12-14-34/h4-10,15-17H,11-14H2,1-3H3,(H,29,30,31)
InChIKeyDFFVNYGYDXTKKG-UHFFFAOYSA-N
XLogP3.67
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 163247016) is N-[5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1ccccc1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2)c1F.
What is the InChIKey of N-[5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is DFFVNYGYDXTKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O3S/c1-18-7-4-5-10-22(18)24-23(27)25(30-26(29-24)31-38(35,36)21-16-28-33(3)17-21)37-20-9-6-8-19(15-20)34-13-11-32(2)12-14-34/h4-10,15-17H,11-14H2,1-3H3,(H,29,30,31).
What are the key properties of N-[5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
N-[5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 537.62 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 163247016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).