3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea

C21H27F2N7O — CID 162658483

IUPAC3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea
SMILESC[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)N(C)CCN(C)C)c2n1
InChIInChI=1S/C21H27F2N7O/c1-14(16-12-15(22)6-7-17(16)23)29(5)19-8-9-30-20(26-19)18(13-24-30)25-21(31)28(4)11-10-27(2)3/h6-9,12-14H,10-11H2,1-5H3,(H,25,31)/t14-/m1/s1
InChIKeyXOMSZJJKZWBVAH-CQSZACIVSA-N
MW431.49 g/mol
LogP3.23
Rot. Bonds7

About 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea

3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea (PubChem CID 162658483) has the molecular formula C21H27F2N7O and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea
PubChem CID162658483
Molecular FormulaC21H27F2N7O
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Name3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea
SMILESC[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)N(C)CCN(C)C)c2n1
InChIInChI=1S/C21H27F2N7O/c1-14(16-12-15(22)6-7-17(16)23)29(5)19-8-9-30-20(26-19)18(13-24-30)25-21(31)28(4)11-10-27(2)3/h6-9,12-14H,10-11H2,1-5H3,(H,25,31)/t14-/m1/s1
InChIKeyXOMSZJJKZWBVAH-CQSZACIVSA-N
XLogP3.23
TPSA69.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea?
The IUPAC name of 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea (CID 162658483) is 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea.
What is the SMILES notation for 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea?
The canonical SMILES for 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea is C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)N(C)CCN(C)C)c2n1.
What is the InChIKey of 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea?
The InChIKey is XOMSZJJKZWBVAH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27F2N7O/c1-14(16-12-15(22)6-7-17(16)23)29(5)19-8-9-30-20(26-19)18(13-24-30)25-21(31)28(4)11-10-27(2)3/h6-9,12-14H,10-11H2,1-5H3,(H,25,31)/t14-/m1/s1.
What are the key properties of 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea?
3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea has a molecular weight of 431.49 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea is sourced from PubChem (CID 162658483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).