1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2,6-difluorophenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea

C20H23F2N7O3S — CID 70308228

IUPAC1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2,6-difluorophenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCn1cc(CNC(=O)Nc2c(F)cc(-c3nc(N)cc(C(C)(C)S(C)(=O)=O)n3)cc2F)cn1
InChIInChI=1S/C20H23F2N7O3S/c1-20(2,33(4,31)32)15-7-16(23)27-18(26-15)12-5-13(21)17(14(22)6-12)28-19(30)24-8-11-9-25-29(3)10-11/h5-7,9-10H,8H2,1-4H3,(H2,23,26,27)(H2,24,28,30)
InChIKeyMYOSIKUVNFZJMO-UHFFFAOYSA-N
MW479.51 g/mol
LogP2.34
Rot. Bonds6

About 1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2,6-difluorophenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea

1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2,6-difluorophenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 70308228) has the molecular formula C20H23F2N7O3S and a molecular weight of 479.51 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2,6-difluorophenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2,6-difluorophenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID70308228
Molecular FormulaC20H23F2N7O3S
Molecular Weight479.51 g/mol
Exact Mass479.16
IUPAC Name1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2,6-difluorophenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCn1cc(CNC(=O)Nc2c(F)cc(-c3nc(N)cc(C(C)(C)S(C)(=O)=O)n3)cc2F)cn1
InChIInChI=1S/C20H23F2N7O3S/c1-20(2,33(4,31)32)15-7-16(23)27-18(26-15)12-5-13(21)17(14(22)6-12)28-19(30)24-8-11-9-25-29(3)10-11/h5-7,9-10H,8H2,1-4H3,(H2,23,26,27)(H2,24,28,30)
InChIKeyMYOSIKUVNFZJMO-UHFFFAOYSA-N
XLogP2.34
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Urea deriv. 28
CID 5329834
{4-[2-(5-Methanesulfonyl-pyridin-2-yl)-5-trifluoromethyl-2H-pyrazol-3-yl]-phenyl}-dimethyl-amine
CID 10136249
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 57427675
4-[[[2-[[3-Methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 145900919
US11472791, Example 13
CID 155688685
Methyl N-[(2S)-1-[(4-{3-[2,6-difluoro-3-(propane-1-sulfonamido)phenyl]-1-(propan-2-yl)-1H-pyrazol-4-yl}pyrimidin-2-yl)amino]propan-2-yl]carbamate
CID 51033681
Methyl N-[(1S)-2-[[4-[3-[2,5-difluoro-3-[(methylsulfonyl)amino]phenyl]-1-(1-methylethyl)-1H-pyrazol-4-yl]-2-pyrimidinyl]amino]-1-methylethyl]carbamate
CID 51033912
methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 51034012
1-Ethyl-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea;hydrochloride
CID 44532845
(5-Ethylpyrimidin-2-yl) 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 71716738
methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 51033571
methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 51033572

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2,6-difluorophenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2,6-difluorophenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea (CID 70308228) is 1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2,6-difluorophenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2,6-difluorophenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2,6-difluorophenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea is Cn1cc(CNC(=O)Nc2c(F)cc(-c3nc(N)cc(C(C)(C)S(C)(=O)=O)n3)cc2F)cn1.
What is the InChIKey of 1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2,6-difluorophenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is MYOSIKUVNFZJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N7O3S/c1-20(2,33(4,31)32)15-7-16(23)27-18(26-15)12-5-13(21)17(14(22)6-12)28-19(30)24-8-11-9-25-29(3)10-11/h5-7,9-10H,8H2,1-4H3,(H2,23,26,27)(H2,24,28,30).
What are the key properties of 1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2,6-difluorophenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2,6-difluorophenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 479.51 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2,6-difluorophenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 70308228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).