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

C25H30N6O3S — CID 5329836

IUPAC1-cyclopentyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
SMILESCN(c1ccc(NC(=O)NC2CCCC2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C25H30N6O3S/c1-31(22-12-10-20(11-13-22)29-25(32)28-19-7-3-4-8-19)23-14-15-26-24(30-23)27-21-9-5-6-18(16-21)17-35(2,33)34/h5-6,9-16,19H,3-4,7-8,17H2,1-2H3,(H,26,27,30)(H2,28,29,32)
InChIKeyRSSJHZLDWXRKKG-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.60
Rot. Bonds8

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

1-cyclopentyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 5329836) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
PubChem CID5329836
Molecular FormulaC25H30N6O3S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC Name1-cyclopentyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
SMILESCN(c1ccc(NC(=O)NC2CCCC2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C25H30N6O3S/c1-31(22-12-10-20(11-13-22)29-25(32)28-19-7-3-4-8-19)23-14-15-26-24(30-23)27-21-9-5-6-18(16-21)17-35(2,33)34/h5-6,9-16,19H,3-4,7-8,17H2,1-2H3,(H,26,27,30)(H2,28,29,32)
InChIKeyRSSJHZLDWXRKKG-UHFFFAOYSA-N
XLogP4.60
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-cyclopentyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea (CID 5329836) is 1-cyclopentyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-cyclopentyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea is CN(c1ccc(NC(=O)NC2CCCC2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1.
What is the InChIKey of 1-cyclopentyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is RSSJHZLDWXRKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-31(22-12-10-20(11-13-22)29-25(32)28-19-7-3-4-8-19)23-14-15-26-24(30-23)27-21-9-5-6-18(16-21)17-35(2,33)34/h5-6,9-16,19H,3-4,7-8,17H2,1-2H3,(H,26,27,30)(H2,28,29,32).
What are the key properties of 1-cyclopentyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
1-cyclopentyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 494.62 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 5329836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).