3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea

C21H26F2N6O — CID 162664479

IUPAC3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)Nc1cnn2ccc(N[C@H](C)c3cc(F)ccc3F)nc12)C(C)C
InChIInChI=1S/C21H26F2N6O/c1-12(2)29(13(3)4)21(30)26-18-11-24-28-9-8-19(27-20(18)28)25-14(5)16-10-15(22)6-7-17(16)23/h6-14H,1-5H3,(H,25,27)(H,26,30)/t14-/m1/s1
InChIKeyMEHIPRLZSVZRLS-CQSZACIVSA-N
MW416.48 g/mol
LogP4.83
Rot. Bonds6

About 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea

3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea (PubChem CID 162664479) has the molecular formula C21H26F2N6O and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea.

Molecular Properties

Compound Name3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea
PubChem CID162664479
Molecular FormulaC21H26F2N6O
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)Nc1cnn2ccc(N[C@H](C)c3cc(F)ccc3F)nc12)C(C)C
InChIInChI=1S/C21H26F2N6O/c1-12(2)29(13(3)4)21(30)26-18-11-24-28-9-8-19(27-20(18)28)25-14(5)16-10-15(22)6-7-17(16)23/h6-14H,1-5H3,(H,25,27)(H,26,30)/t14-/m1/s1
InChIKeyMEHIPRLZSVZRLS-CQSZACIVSA-N
XLogP4.83
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-1,1-di(propan-2-yl)urea?
The IUPAC name of 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea (CID 162664479) is 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea.
What is the SMILES notation for 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea?
The canonical SMILES for 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea is CC(C)N(C(=O)Nc1cnn2ccc(N[C@H](C)c3cc(F)ccc3F)nc12)C(C)C.
What is the InChIKey of 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea?
The InChIKey is MEHIPRLZSVZRLS-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26F2N6O/c1-12(2)29(13(3)4)21(30)26-18-11-24-28-9-8-19(27-20(18)28)25-14(5)16-10-15(22)6-7-17(16)23/h6-14H,1-5H3,(H,25,27)(H,26,30)/t14-/m1/s1.
What are the key properties of 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea?
3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea has a molecular weight of 416.48 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]-1,1-di(propan-2-yl)urea is sourced from PubChem (CID 162664479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).