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

C23H27N7O4S — CID 88850973

IUPAC1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-sulfonylethyl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCC(c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)NCc3cnn(C)c3)cc2)n1)=S(=O)=O
InChIInChI=1S/C23H27N7O4S/c1-15-14-34-9-8-30(15)21-10-20(16(2)35(32)33)27-22(28-21)18-4-6-19(7-5-18)26-23(31)24-11-17-12-25-29(3)13-17/h4-7,10,12-13,15H,8-9,11,14H2,1-3H3,(H2,24,26,31)/t15-/m0/s1
InChIKeyFGQKJWGPWINVGG-HNNXBMFYSA-N
MW497.58 g/mol
LogP1.84
Rot. Bonds6

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

1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-sulfonylethyl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 88850973) has the molecular formula C23H27N7O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-sulfonylethyl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-sulfonylethyl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID88850973
Molecular FormulaC23H27N7O4S
Molecular Weight497.58 g/mol
Exact Mass497.18
IUPAC Name1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-sulfonylethyl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCC(c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)NCc3cnn(C)c3)cc2)n1)=S(=O)=O
InChIInChI=1S/C23H27N7O4S/c1-15-14-34-9-8-30(15)21-10-20(16(2)35(32)33)27-22(28-21)18-4-6-19(7-5-18)26-23(31)24-11-17-12-25-29(3)13-17/h4-7,10,12-13,15H,8-9,11,14H2,1-3H3,(H2,24,26,31)/t15-/m0/s1
InChIKeyFGQKJWGPWINVGG-HNNXBMFYSA-N
XLogP1.84
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 57462665
1-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 143633252
1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 57427700
2-[4-(cyclopropylcarbamoylamino)phenyl]-N-methyl-6-[(3S)-3-methylmorpholin-4-yl]-N-(1-methylpyrrolidin-3-yl)pyrimidine-4-carboxamide
CID 57462690
2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(2-methoxyethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide
CID 57462689
1-[4-[4-[2-[dihydroxy(propan-2-yl)-λ4-sulfanyl]propan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 59380126
1-(2-hydroxyethyl)-3-[4-[4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]urea
CID 67382757
1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 71031466
N-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide
CID 59380092
1-ethyl-3-[4-[4-[2-(4-fluorophenyl)sulfinylpropan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 143633078
1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 68955563
1-[4-[6-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 66687190

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-sulfonylethyl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-sulfonylethyl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea (CID 88850973) is 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-sulfonylethyl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-sulfonylethyl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-sulfonylethyl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea is CC(c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)NCc3cnn(C)c3)cc2)n1)=S(=O)=O.
What is the InChIKey of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-sulfonylethyl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is FGQKJWGPWINVGG-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27N7O4S/c1-15-14-34-9-8-30(15)21-10-20(16(2)35(32)33)27-22(28-21)18-4-6-19(7-5-18)26-23(31)24-11-17-12-25-29(3)13-17/h4-7,10,12-13,15H,8-9,11,14H2,1-3H3,(H2,24,26,31)/t15-/m0/s1.
What are the key properties of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-sulfonylethyl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-sulfonylethyl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 497.58 g/mol, XLogP of 1.84, 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-(1-sulfonylethyl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 88850973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).