1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea

C22H27N7O4S — CID 57427675

IUPAC1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
SMILESC[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=O)Nc3cnn(C)c3)cc2)n1
InChIInChI=1S/C22H27N7O4S/c1-15-13-33-9-8-29(15)20-10-18(14-34(3,31)32)24-21(27-20)16-4-6-17(7-5-16)25-22(30)26-19-11-23-28(2)12-19/h4-7,10-12,15H,8-9,13-14H2,1-3H3,(H2,25,26,30)/t15-/m0/s1
InChIKeyJGYAEKZESLTYSC-HNNXBMFYSA-N
MW485.57 g/mol
LogP2.29
Rot. Bonds6

About 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea

1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea (PubChem CID 57427675) has the molecular formula C22H27N7O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
PubChem CID57427675
Molecular FormulaC22H27N7O4S
Molecular Weight485.57 g/mol
Exact Mass485.18
IUPAC Name1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
SMILESC[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=O)Nc3cnn(C)c3)cc2)n1
InChIInChI=1S/C22H27N7O4S/c1-15-13-33-9-8-29(15)20-10-18(14-34(3,31)32)24-21(27-20)16-4-6-17(7-5-16)25-22(30)26-19-11-23-28(2)12-19/h4-7,10-12,15H,8-9,13-14H2,1-3H3,(H2,25,26,30)/t15-/m0/s1
InChIKeyJGYAEKZESLTYSC-HNNXBMFYSA-N
XLogP2.29
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea?
The IUPAC name of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea (CID 57427675) is 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea?
The canonical SMILES for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea is C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=O)Nc3cnn(C)c3)cc2)n1.
What is the InChIKey of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea?
The InChIKey is JGYAEKZESLTYSC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N7O4S/c1-15-13-33-9-8-29(15)20-10-18(14-34(3,31)32)24-21(27-20)16-4-6-17(7-5-16)25-22(30)26-19-11-23-28(2)12-19/h4-7,10-12,15H,8-9,13-14H2,1-3H3,(H2,25,26,30)/t15-/m0/s1.
What are the key properties of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea?
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea has a molecular weight of 485.57 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea is sourced from PubChem (CID 57427675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).