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

C29H25N5O3S — CID 127039163

IUPAC6-[[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide
SMILESCS(=O)(=O)Cc1cccc(Nc2nccc(Nc3ccc4c(C(=O)Nc5ccccc5)cccc4c3)n2)c1
InChIInChI=1S/C29H25N5O3S/c1-38(36,37)19-20-7-5-11-23(17-20)33-29-30-16-15-27(34-29)31-24-13-14-25-21(18-24)8-6-12-26(25)28(35)32-22-9-3-2-4-10-22/h2-18H,19H2,1H3,(H,32,35)(H2,30,31,33,34)
InChIKeyAIPCKSDEKMJPDX-UHFFFAOYSA-N
MW523.62 g/mol
LogP5.91
Rot. Bonds8

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

6-[[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide (PubChem CID 127039163) has the molecular formula C29H25N5O3S and a molecular weight of 523.62 g/mol. Its IUPAC name is 6-[[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name6-[[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide
PubChem CID127039163
Molecular FormulaC29H25N5O3S
Molecular Weight523.62 g/mol
Exact Mass523.17
IUPAC Name6-[[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide
SMILESCS(=O)(=O)Cc1cccc(Nc2nccc(Nc3ccc4c(C(=O)Nc5ccccc5)cccc4c3)n2)c1
InChIInChI=1S/C29H25N5O3S/c1-38(36,37)19-20-7-5-11-23(17-20)33-29-30-16-15-27(34-29)31-24-13-14-25-21(18-24)8-6-12-26(25)28(35)32-22-9-3-2-4-10-22/h2-18H,19H2,1H3,(H,32,35)(H2,30,31,33,34)
InChIKeyAIPCKSDEKMJPDX-UHFFFAOYSA-N
XLogP5.91
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide?
The IUPAC name of 6-[[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide (CID 127039163) is 6-[[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide.
What is the SMILES notation for 6-[[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide?
The canonical SMILES for 6-[[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide is CS(=O)(=O)Cc1cccc(Nc2nccc(Nc3ccc4c(C(=O)Nc5ccccc5)cccc4c3)n2)c1.
What is the InChIKey of 6-[[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide?
The InChIKey is AIPCKSDEKMJPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3S/c1-38(36,37)19-20-7-5-11-23(17-20)33-29-30-16-15-27(34-29)31-24-13-14-25-21(18-24)8-6-12-26(25)28(35)32-22-9-3-2-4-10-22/h2-18H,19H2,1H3,(H,32,35)(H2,30,31,33,34).
What are the key properties of 6-[[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide?
6-[[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide has a molecular weight of 523.62 g/mol, XLogP of 5.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylnaphthalene-1-carboxamide is sourced from PubChem (CID 127039163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).