2-ethyl-3-fluoro-N-[[2-methyl-5-[6-(pyrimidin-2-ylamino)-3-pyridinyl]phenyl]methyl]-4-methylsulfonyl-N-propylbenzamide

C30H32FN5O3S — CID 70211903

IUPAC2-ethyl-3-fluoro-N-[[2-methyl-5-[6-(pyrimidin-2-ylamino)-3-pyridinyl]phenyl]methyl]-4-methylsulfonyl-N-propylbenzamide
SMILESCCCN(Cc1cc(-c2ccc(Nc3ncccn3)nc2)ccc1C)C(=O)c1ccc(S(C)(=O)=O)c(F)c1CC
InChIInChI=1S/C30H32FN5O3S/c1-5-16-36(29(37)25-11-12-26(40(4,38)39)28(31)24(25)6-2)19-23-17-21(9-8-20(23)3)22-10-13-27(34-18-22)35-30-32-14-7-15-33-30/h7-15,17-18H,5-6,16,19H2,1-4H3,(H,32,33,34,35)
InChIKeyKZXFQTMHTRVUHY-UHFFFAOYSA-N
MW561.68 g/mol
LogP5.75
Rot. Bonds10

About 2-ethyl-3-fluoro-N-[[2-methyl-5-[6-(pyrimidin-2-ylamino)-3-pyridinyl]phenyl]methyl]-4-methylsulfonyl-N-propylbenzamide

2-ethyl-3-fluoro-N-[[2-methyl-5-[6-(pyrimidin-2-ylamino)-3-pyridinyl]phenyl]methyl]-4-methylsulfonyl-N-propylbenzamide (PubChem CID 70211903) has the molecular formula C30H32FN5O3S and a molecular weight of 561.68 g/mol. Its IUPAC name is 2-ethyl-3-fluoro-N-[[2-methyl-5-[6-(pyrimidin-2-ylamino)-3-pyridinyl]phenyl]methyl]-4-methylsulfonyl-N-propylbenzamide.

Molecular Properties

Compound Name2-ethyl-3-fluoro-N-[[2-methyl-5-[6-(pyrimidin-2-ylamino)-3-pyridinyl]phenyl]methyl]-4-methylsulfonyl-N-propylbenzamide
PubChem CID70211903
Molecular FormulaC30H32FN5O3S
Molecular Weight561.68 g/mol
Exact Mass561.22
IUPAC Name2-ethyl-3-fluoro-N-[[2-methyl-5-[6-(pyrimidin-2-ylamino)-3-pyridinyl]phenyl]methyl]-4-methylsulfonyl-N-propylbenzamide
SMILESCCCN(Cc1cc(-c2ccc(Nc3ncccn3)nc2)ccc1C)C(=O)c1ccc(S(C)(=O)=O)c(F)c1CC
InChIInChI=1S/C30H32FN5O3S/c1-5-16-36(29(37)25-11-12-26(40(4,38)39)28(31)24(25)6-2)19-23-17-21(9-8-20(23)3)22-10-13-27(34-18-22)35-30-32-14-7-15-33-30/h7-15,17-18H,5-6,16,19H2,1-4H3,(H,32,33,34,35)
InChIKeyKZXFQTMHTRVUHY-UHFFFAOYSA-N
XLogP5.75
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-fluoro-N-[[2-methyl-5-[6-(pyrimidin-2-ylamino)-3-pyridinyl]phenyl]methyl]-4-methylsulfonyl-N-propylbenzamide?
The IUPAC name of 2-ethyl-3-fluoro-N-[[2-methyl-5-[6-(pyrimidin-2-ylamino)-3-pyridinyl]phenyl]methyl]-4-methylsulfonyl-N-propylbenzamide (CID 70211903) is 2-ethyl-3-fluoro-N-[[2-methyl-5-[6-(pyrimidin-2-ylamino)-3-pyridinyl]phenyl]methyl]-4-methylsulfonyl-N-propylbenzamide.
What is the SMILES notation for 2-ethyl-3-fluoro-N-[[2-methyl-5-[6-(pyrimidin-2-ylamino)-3-pyridinyl]phenyl]methyl]-4-methylsulfonyl-N-propylbenzamide?
The canonical SMILES for 2-ethyl-3-fluoro-N-[[2-methyl-5-[6-(pyrimidin-2-ylamino)-3-pyridinyl]phenyl]methyl]-4-methylsulfonyl-N-propylbenzamide is CCCN(Cc1cc(-c2ccc(Nc3ncccn3)nc2)ccc1C)C(=O)c1ccc(S(C)(=O)=O)c(F)c1CC.
What is the InChIKey of 2-ethyl-3-fluoro-N-[[2-methyl-5-[6-(pyrimidin-2-ylamino)-3-pyridinyl]phenyl]methyl]-4-methylsulfonyl-N-propylbenzamide?
The InChIKey is KZXFQTMHTRVUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O3S/c1-5-16-36(29(37)25-11-12-26(40(4,38)39)28(31)24(25)6-2)19-23-17-21(9-8-20(23)3)22-10-13-27(34-18-22)35-30-32-14-7-15-33-30/h7-15,17-18H,5-6,16,19H2,1-4H3,(H,32,33,34,35).
What are the key properties of 2-ethyl-3-fluoro-N-[[2-methyl-5-[6-(pyrimidin-2-ylamino)-3-pyridinyl]phenyl]methyl]-4-methylsulfonyl-N-propylbenzamide?
2-ethyl-3-fluoro-N-[[2-methyl-5-[6-(pyrimidin-2-ylamino)-3-pyridinyl]phenyl]methyl]-4-methylsulfonyl-N-propylbenzamide has a molecular weight of 561.68 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-fluoro-N-[[2-methyl-5-[6-(pyrimidin-2-ylamino)-3-pyridinyl]phenyl]methyl]-4-methylsulfonyl-N-propylbenzamide is sourced from PubChem (CID 70211903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).