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

C20H25F2N7O — CID 162644436

IUPAC3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea
SMILESC[C@@H](Nc1ccn2ncc(NC(=O)N(C)CCN(C)C)c2n1)c1cc(F)ccc1F
InChIInChI=1S/C20H25F2N7O/c1-13(15-11-14(21)5-6-16(15)22)24-18-7-8-29-19(26-18)17(12-23-29)25-20(30)28(4)10-9-27(2)3/h5-8,11-13H,9-10H2,1-4H3,(H,24,26)(H,25,30)/t13-/m1/s1
InChIKeyYWAOBYAAHVVPGD-CYBMUJFWSA-N
MW417.46 g/mol
LogP3.21
Rot. Bonds7

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

3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea (PubChem CID 162644436) has the molecular formula C20H25F2N7O and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea
PubChem CID162644436
Molecular FormulaC20H25F2N7O
Molecular Weight417.46 g/mol
Exact Mass417.21
IUPAC Name3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea
SMILESC[C@@H](Nc1ccn2ncc(NC(=O)N(C)CCN(C)C)c2n1)c1cc(F)ccc1F
InChIInChI=1S/C20H25F2N7O/c1-13(15-11-14(21)5-6-16(15)22)24-18-7-8-29-19(26-18)17(12-23-29)25-20(30)28(4)10-9-27(2)3/h5-8,11-13H,9-10H2,1-4H3,(H,24,26)(H,25,30)/t13-/m1/s1
InChIKeyYWAOBYAAHVVPGD-CYBMUJFWSA-N
XLogP3.21
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
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]amino]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]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea (CID 162644436) is 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]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]amino]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]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea is C[C@@H](Nc1ccn2ncc(NC(=O)N(C)CCN(C)C)c2n1)c1cc(F)ccc1F.
What is the InChIKey of 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea?
The InChIKey is YWAOBYAAHVVPGD-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H25F2N7O/c1-13(15-11-14(21)5-6-16(15)22)24-18-7-8-29-19(26-18)17(12-23-29)25-20(30)28(4)10-9-27(2)3/h5-8,11-13H,9-10H2,1-4H3,(H,24,26)(H,25,30)/t13-/m1/s1.
What are the key properties of 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea?
3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea has a molecular weight of 417.46 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 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]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea is sourced from PubChem (CID 162644436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).