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

C22H28F2N6O — CID 162645825

IUPAC3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)Nc1cnn2ccc(N(C)[C@H](C)c3cc(F)ccc3F)nc12)C(C)C
InChIInChI=1S/C22H28F2N6O/c1-13(2)30(14(3)4)22(31)26-19-12-25-29-10-9-20(27-21(19)29)28(6)15(5)17-11-16(23)7-8-18(17)24/h7-15H,1-6H3,(H,26,31)/t15-/m1/s1
InChIKeyVQQAPSWEZIPTFV-OAHLLOKOSA-N
MW430.50 g/mol
LogP4.86
Rot. Bonds6

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

3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea (PubChem CID 162645825) has the molecular formula C22H28F2N6O and a molecular weight of 430.50 g/mol. Its IUPAC name is 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]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]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea
PubChem CID162645825
Molecular FormulaC22H28F2N6O
Molecular Weight430.50 g/mol
Exact Mass430.23
IUPAC Name3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)Nc1cnn2ccc(N(C)[C@H](C)c3cc(F)ccc3F)nc12)C(C)C
InChIInChI=1S/C22H28F2N6O/c1-13(2)30(14(3)4)22(31)26-19-12-25-29-10-9-20(27-21(19)29)28(6)15(5)17-11-16(23)7-8-18(17)24/h7-15H,1-6H3,(H,26,31)/t15-/m1/s1
InChIKeyVQQAPSWEZIPTFV-OAHLLOKOSA-N
XLogP4.86
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
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]-methylamino]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]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea (CID 162645825) is 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]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]-methylamino]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]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea is CC(C)N(C(=O)Nc1cnn2ccc(N(C)[C@H](C)c3cc(F)ccc3F)nc12)C(C)C.
What is the InChIKey of 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea?
The InChIKey is VQQAPSWEZIPTFV-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28F2N6O/c1-13(2)30(14(3)4)22(31)26-19-12-25-29-10-9-20(27-21(19)29)28(6)15(5)17-11-16(23)7-8-18(17)24/h7-15H,1-6H3,(H,26,31)/t15-/m1/s1.
What are the key properties of 3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea?
3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea has a molecular weight of 430.50 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 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]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea is sourced from PubChem (CID 162645825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).