3-[[7-cyclopropylimino-5-[(2,6-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol

C21H18F2N6O2 — CID 137043751

IUPAC3-[[7-cyclopropylimino-5-[(2,6-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/C4CC4)cc(NCc4c(F)cccc4F)nc23)c(O)[nH]1
InChIInChI=1S/C21H18F2N6O2/c22-15-2-1-3-16(23)14(15)10-24-17-8-18(26-13-4-5-13)29-20(27-17)12(9-25-29)6-11-7-19(30)28-21(11)31/h1-3,6-9,13,24,28,30-31H,4-5,10H2/b12-6?,26-18+
InChIKeyORXMXXKATWANOY-VFYICJKESA-N
MW424.41 g/mol
LogP1.97
Rot. Bonds5

About 3-[[7-cyclopropylimino-5-[(2,6-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol

3-[[7-cyclopropylimino-5-[(2,6-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137043751) has the molecular formula C21H18F2N6O2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 3-[[7-cyclopropylimino-5-[(2,6-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[7-cyclopropylimino-5-[(2,6-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137043751
Molecular FormulaC21H18F2N6O2
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Name3-[[7-cyclopropylimino-5-[(2,6-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/C4CC4)cc(NCc4c(F)cccc4F)nc23)c(O)[nH]1
InChIInChI=1S/C21H18F2N6O2/c22-15-2-1-3-16(23)14(15)10-24-17-8-18(26-13-4-5-13)29-20(27-17)12(9-25-29)6-11-7-19(30)28-21(11)31/h1-3,6-9,13,24,28,30-31H,4-5,10H2/b12-6?,26-18+
InChIKeyORXMXXKATWANOY-VFYICJKESA-N
XLogP1.97
TPSA110.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-cyclopropylimino-5-[(2,6-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[7-cyclopropylimino-5-[(2,6-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137043751) is 3-[[7-cyclopropylimino-5-[(2,6-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[7-cyclopropylimino-5-[(2,6-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[7-cyclopropylimino-5-[(2,6-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is Oc1cc(C=c2cnn3/c(=N/C4CC4)cc(NCc4c(F)cccc4F)nc23)c(O)[nH]1.
What is the InChIKey of 3-[[7-cyclopropylimino-5-[(2,6-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is ORXMXXKATWANOY-VFYICJKESA-N. The full InChI is InChI=1S/C21H18F2N6O2/c22-15-2-1-3-16(23)14(15)10-24-17-8-18(26-13-4-5-13)29-20(27-17)12(9-25-29)6-11-7-19(30)28-21(11)31/h1-3,6-9,13,24,28,30-31H,4-5,10H2/b12-6?,26-18+.
What are the key properties of 3-[[7-cyclopropylimino-5-[(2,6-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[7-cyclopropylimino-5-[(2,6-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 424.41 g/mol, XLogP of 1.97, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-cyclopropylimino-5-[(2,6-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137043751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).