1-[2,6-difluoro-3-[methyl(propylsulfonyl)amino]phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea

C18H21F2N7O4S — CID 67034778

IUPAC1-[2,6-difluoro-3-[methyl(propylsulfonyl)amino]phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESCCCS(=O)(=O)N(C)c1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(OCC)c23)c1F
InChIInChI=1S/C18H21F2N7O4S/c1-4-8-32(29,30)27(3)11-7-6-10(19)14(13(11)20)23-18(28)24-15-12-16(22-9-21-15)25-26-17(12)31-5-2/h6-7,9H,4-5,8H2,1-3H3,(H3,21,22,23,24,25,26,28)
InChIKeyCRRRWFIXXDXTHA-UHFFFAOYSA-N
MW469.47 g/mol
LogP2.85
Rot. Bonds8

About 1-[2,6-difluoro-3-[methyl(propylsulfonyl)amino]phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea

1-[2,6-difluoro-3-[methyl(propylsulfonyl)amino]phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (PubChem CID 67034778) has the molecular formula C18H21F2N7O4S and a molecular weight of 469.47 g/mol. Its IUPAC name is 1-[2,6-difluoro-3-[methyl(propylsulfonyl)amino]phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-[2,6-difluoro-3-[methyl(propylsulfonyl)amino]phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
PubChem CID67034778
Molecular FormulaC18H21F2N7O4S
Molecular Weight469.47 g/mol
Exact Mass469.13
IUPAC Name1-[2,6-difluoro-3-[methyl(propylsulfonyl)amino]phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESCCCS(=O)(=O)N(C)c1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(OCC)c23)c1F
InChIInChI=1S/C18H21F2N7O4S/c1-4-8-32(29,30)27(3)11-7-6-10(19)14(13(11)20)23-18(28)24-15-12-16(22-9-21-15)25-26-17(12)31-5-2/h6-7,9H,4-5,8H2,1-3H3,(H3,21,22,23,24,25,26,28)
InChIKeyCRRRWFIXXDXTHA-UHFFFAOYSA-N
XLogP2.85
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 50995347
1-(3-amino-2,6-difluorophenyl)-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 67971338
1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea
CID 50995526
1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)urea
CID 50995894
1-(3-amino-2,6-difluorophenyl)-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea
CID 67971816
1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(6-hydrazinylpyrimidin-4-yl)urea
CID 50997527
1-(3-amino-2,6-difluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 67971415
2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-[propyl(sulfamoyl)amino]benzamide
CID 67088874
4-N-(2,5-difluorophenyl)-6-ethoxypyrimidine-4,5-diamine
CID 19152457
2-amino-N-(2-ethoxyphenyl)-N-methylethanesulfonamide
CID 28793949
ethyl [4-(2-methyl-3-phenylmethoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanesulfonate
CID 87393430
N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide
CID 71207916

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-3-[methyl(propylsulfonyl)amino]phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The IUPAC name of 1-[2,6-difluoro-3-[methyl(propylsulfonyl)amino]phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (CID 67034778) is 1-[2,6-difluoro-3-[methyl(propylsulfonyl)amino]phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.
What is the SMILES notation for 1-[2,6-difluoro-3-[methyl(propylsulfonyl)amino]phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The canonical SMILES for 1-[2,6-difluoro-3-[methyl(propylsulfonyl)amino]phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is CCCS(=O)(=O)N(C)c1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(OCC)c23)c1F.
What is the InChIKey of 1-[2,6-difluoro-3-[methyl(propylsulfonyl)amino]phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The InChIKey is CRRRWFIXXDXTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N7O4S/c1-4-8-32(29,30)27(3)11-7-6-10(19)14(13(11)20)23-18(28)24-15-12-16(22-9-21-15)25-26-17(12)31-5-2/h6-7,9H,4-5,8H2,1-3H3,(H3,21,22,23,24,25,26,28).
What are the key properties of 1-[2,6-difluoro-3-[methyl(propylsulfonyl)amino]phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
1-[2,6-difluoro-3-[methyl(propylsulfonyl)amino]phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea has a molecular weight of 469.47 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-3-[methyl(propylsulfonyl)amino]phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is sourced from PubChem (CID 67034778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).