3-[[4-(ethylamino)-5-(4-fluoro-3-methoxyphenyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide

C20H22FN5O3S — CID 177377216

IUPAC3-[[4-(ethylamino)-5-(4-fluoro-3-methoxyphenyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
SMILESCCNc1nc(Nc2cccc(S(=O)(=O)NC)c2)ncc1-c1ccc(F)c(OC)c1
InChIInChI=1S/C20H22FN5O3S/c1-4-23-19-16(13-8-9-17(21)18(10-13)29-3)12-24-20(26-19)25-14-6-5-7-15(11-14)30(27,28)22-2/h5-12,22H,4H2,1-3H3,(H2,23,24,25,26)
InChIKeyNEBOHXOYZBFTJR-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.37
Rot. Bonds8

About 3-[[4-(ethylamino)-5-(4-fluoro-3-methoxyphenyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide

3-[[4-(ethylamino)-5-(4-fluoro-3-methoxyphenyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 177377216) has the molecular formula C20H22FN5O3S and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-[[4-(ethylamino)-5-(4-fluoro-3-methoxyphenyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(ethylamino)-5-(4-fluoro-3-methoxyphenyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
PubChem CID177377216
Molecular FormulaC20H22FN5O3S
Molecular Weight431.49 g/mol
Exact Mass431.14
IUPAC Name3-[[4-(ethylamino)-5-(4-fluoro-3-methoxyphenyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
SMILESCCNc1nc(Nc2cccc(S(=O)(=O)NC)c2)ncc1-c1ccc(F)c(OC)c1
InChIInChI=1S/C20H22FN5O3S/c1-4-23-19-16(13-8-9-17(21)18(10-13)29-3)12-24-20(26-19)25-14-6-5-7-15(11-14)30(27,28)22-2/h5-12,22H,4H2,1-3H3,(H2,23,24,25,26)
InChIKeyNEBOHXOYZBFTJR-UHFFFAOYSA-N
XLogP3.37
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(ethylamino)-5-(4-fluoro-3-methoxyphenyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[4-(ethylamino)-5-(4-fluoro-3-methoxyphenyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide (CID 177377216) is 3-[[4-(ethylamino)-5-(4-fluoro-3-methoxyphenyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[4-(ethylamino)-5-(4-fluoro-3-methoxyphenyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[4-(ethylamino)-5-(4-fluoro-3-methoxyphenyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide is CCNc1nc(Nc2cccc(S(=O)(=O)NC)c2)ncc1-c1ccc(F)c(OC)c1.
What is the InChIKey of 3-[[4-(ethylamino)-5-(4-fluoro-3-methoxyphenyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is NEBOHXOYZBFTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3S/c1-4-23-19-16(13-8-9-17(21)18(10-13)29-3)12-24-20(26-19)25-14-6-5-7-15(11-14)30(27,28)22-2/h5-12,22H,4H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 3-[[4-(ethylamino)-5-(4-fluoro-3-methoxyphenyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?
3-[[4-(ethylamino)-5-(4-fluoro-3-methoxyphenyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 431.49 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(ethylamino)-5-(4-fluoro-3-methoxyphenyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 177377216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).