6-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide

C30H27N5O3S — CID 127039164

IUPAC6-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide
SMILESCN(c1ccc2c(C(=O)Nc3ccccc3)cccc2c1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C30H27N5O3S/c1-35(28-16-17-31-30(34-28)33-24-12-6-8-21(18-24)20-39(2,37)38)25-14-15-26-22(19-25)9-7-13-27(26)29(36)32-23-10-4-3-5-11-23/h3-19H,20H2,1-2H3,(H,32,36)(H,31,33,34)
InChIKeyXWABAAQYBPWMDL-UHFFFAOYSA-N
MW537.65 g/mol
LogP5.94
Rot. Bonds8

About 6-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide

6-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide (PubChem CID 127039164) has the molecular formula C30H27N5O3S and a molecular weight of 537.65 g/mol. Its IUPAC name is 6-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name6-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide
PubChem CID127039164
Molecular FormulaC30H27N5O3S
Molecular Weight537.65 g/mol
Exact Mass537.18
IUPAC Name6-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide
SMILESCN(c1ccc2c(C(=O)Nc3ccccc3)cccc2c1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C30H27N5O3S/c1-35(28-16-17-31-30(34-28)33-24-12-6-8-21(18-24)20-39(2,37)38)25-14-15-26-22(19-25)9-7-13-27(26)29(36)32-23-10-4-3-5-11-23/h3-19H,20H2,1-2H3,(H,32,36)(H,31,33,34)
InChIKeyXWABAAQYBPWMDL-UHFFFAOYSA-N
XLogP5.94
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide?
The IUPAC name of 6-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide (CID 127039164) is 6-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide.
What is the SMILES notation for 6-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide?
The canonical SMILES for 6-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide is CN(c1ccc2c(C(=O)Nc3ccccc3)cccc2c1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1.
What is the InChIKey of 6-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide?
The InChIKey is XWABAAQYBPWMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3S/c1-35(28-16-17-31-30(34-28)33-24-12-6-8-21(18-24)20-39(2,37)38)25-14-15-26-22(19-25)9-7-13-27(26)29(36)32-23-10-4-3-5-11-23/h3-19H,20H2,1-2H3,(H,32,36)(H,31,33,34).
What are the key properties of 6-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide?
6-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide has a molecular weight of 537.65 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide is sourced from PubChem (CID 127039164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).