1-[4-[4-amino-6-(4-methylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea

C21H25N7O4S — CID 70274076

IUPAC1-[4-[4-amino-6-(4-methylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
SMILESCn1cc(NC(=O)Nc2ccc(-c3nc(N)cc(C4(S(C)(=O)=O)CCOCC4)n3)cc2)cn1
InChIInChI=1S/C21H25N7O4S/c1-28-13-16(12-23-28)25-20(29)24-15-5-3-14(4-6-15)19-26-17(11-18(22)27-19)21(33(2,30)31)7-9-32-10-8-21/h3-6,11-13H,7-10H2,1-2H3,(H2,22,26,27)(H2,24,25,29)
InChIKeyLSOAZTAOBBUPHI-UHFFFAOYSA-N
MW471.54 g/mol
LogP2.15
Rot. Bonds5

About 1-[4-[4-amino-6-(4-methylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea

1-[4-[4-amino-6-(4-methylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea (PubChem CID 70274076) has the molecular formula C21H25N7O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(4-methylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(4-methylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
PubChem CID70274076
Molecular FormulaC21H25N7O4S
Molecular Weight471.54 g/mol
Exact Mass471.17
IUPAC Name1-[4-[4-amino-6-(4-methylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
SMILESCn1cc(NC(=O)Nc2ccc(-c3nc(N)cc(C4(S(C)(=O)=O)CCOCC4)n3)cc2)cn1
InChIInChI=1S/C21H25N7O4S/c1-28-13-16(12-23-28)25-20(29)24-15-5-3-14(4-6-15)19-26-17(11-18(22)27-19)21(33(2,30)31)7-9-32-10-8-21/h3-6,11-13H,7-10H2,1-2H3,(H2,22,26,27)(H2,24,25,29)
InChIKeyLSOAZTAOBBUPHI-UHFFFAOYSA-N
XLogP2.15
TPSA154.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[4-amino-6-(4-cyclopropylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea
CID 70273268
1-[4-[4-amino-6-(1-methylsulfonylcyclopentyl)pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 70271418
1-[4-[4-amino-6-[4-(benzenesulfonyl)oxan-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 70273277
1-(2-aminoethyl)-3-[4-[4-amino-6-(1-ethylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea
CID 70276343
1-[4-[4-amino-6-[1-(2-hydroxyethylsulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 70271077
1-[4-[4-[1-(4-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 68842410
1-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 68953416
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 70275044
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-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
CID 70276349
1-[4-[4-amino-6-(1-pyridin-2-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea
CID 70274078
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-amino-6-(4-methylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea?
The IUPAC name of 1-[4-[4-amino-6-(4-methylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea (CID 70274076) is 1-[4-[4-amino-6-(4-methylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[4-[4-amino-6-(4-methylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea?
The canonical SMILES for 1-[4-[4-amino-6-(4-methylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea is Cn1cc(NC(=O)Nc2ccc(-c3nc(N)cc(C4(S(C)(=O)=O)CCOCC4)n3)cc2)cn1.
What is the InChIKey of 1-[4-[4-amino-6-(4-methylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea?
The InChIKey is LSOAZTAOBBUPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O4S/c1-28-13-16(12-23-28)25-20(29)24-15-5-3-14(4-6-15)19-26-17(11-18(22)27-19)21(33(2,30)31)7-9-32-10-8-21/h3-6,11-13H,7-10H2,1-2H3,(H2,22,26,27)(H2,24,25,29).
What are the key properties of 1-[4-[4-amino-6-(4-methylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea?
1-[4-[4-amino-6-(4-methylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea has a molecular weight of 471.54 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-(4-methylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea is sourced from PubChem (CID 70274076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).