1-[2-(dimethylamino)ethyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea

C24H31N7O3S — CID 5329837

IUPAC1-[2-(dimethylamino)ethyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
SMILESCN(C)CCNC(=O)Nc1ccc(N(C)c2ccnc(Nc3cccc(CS(C)(=O)=O)c3)n2)cc1
InChIInChI=1S/C24H31N7O3S/c1-30(2)15-14-26-24(32)28-19-8-10-21(11-9-19)31(3)22-12-13-25-23(29-22)27-20-7-5-6-18(16-20)17-35(4,33)34/h5-13,16H,14-15,17H2,1-4H3,(H,25,27,29)(H2,26,28,32)
InChIKeyZHOYAULWNHDIJV-UHFFFAOYSA-N
MW497.63 g/mol
LogP3.22
Rot. Bonds10

About 1-[2-(dimethylamino)ethyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea

1-[2-(dimethylamino)ethyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 5329837) has the molecular formula C24H31N7O3S and a molecular weight of 497.63 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
PubChem CID5329837
Molecular FormulaC24H31N7O3S
Molecular Weight497.63 g/mol
Exact Mass497.22
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
SMILESCN(C)CCNC(=O)Nc1ccc(N(C)c2ccnc(Nc3cccc(CS(C)(=O)=O)c3)n2)cc1
InChIInChI=1S/C24H31N7O3S/c1-30(2)15-14-26-24(32)28-19-8-10-21(11-9-19)31(3)22-12-13-25-23(29-22)27-20-7-5-6-18(16-20)17-35(4,33)34/h5-13,16H,14-15,17H2,1-4H3,(H,25,27,29)(H2,26,28,32)
InChIKeyZHOYAULWNHDIJV-UHFFFAOYSA-N
XLogP3.22
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea (CID 5329837) is 1-[2-(dimethylamino)ethyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea is CN(C)CCNC(=O)Nc1ccc(N(C)c2ccnc(Nc3cccc(CS(C)(=O)=O)c3)n2)cc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is ZHOYAULWNHDIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3S/c1-30(2)15-14-26-24(32)28-19-8-10-21(11-9-19)31(3)22-12-13-25-23(29-22)27-20-7-5-6-18(16-20)17-35(4,33)34/h5-13,16H,14-15,17H2,1-4H3,(H,25,27,29)(H2,26,28,32).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
1-[2-(dimethylamino)ethyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 497.63 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 5329837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).