3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol

C21H18ClFN6O2 — CID 137043187

IUPAC3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESCc1cc(Nc2c/c(=N\C3CC3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)c(Cl)cc1F
InChIInChI=1S/C21H18ClFN6O2/c1-10-4-16(14(22)7-15(10)23)26-17-8-18(25-13-2-3-13)29-20(27-17)12(9-24-29)5-11-6-19(30)28-21(11)31/h4-9,13,26,28,30-31H,2-3H2,1H3/b12-5?,25-18+
InChIKeyBGHAZYQQUWEMLU-NJORWWSRSA-N
MW440.87 g/mol
LogP2.92
Rot. Bonds4

About 3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol

3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137043187) has the molecular formula C21H18ClFN6O2 and a molecular weight of 440.87 g/mol. Its IUPAC name is 3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137043187
Molecular FormulaC21H18ClFN6O2
Molecular Weight440.87 g/mol
Exact Mass440.12
IUPAC Name3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESCc1cc(Nc2c/c(=N\C3CC3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)c(Cl)cc1F
InChIInChI=1S/C21H18ClFN6O2/c1-10-4-16(14(22)7-15(10)23)26-17-8-18(25-13-2-3-13)29-20(27-17)12(9-24-29)5-11-6-19(30)28-21(11)31/h4-9,13,26,28,30-31H,2-3H2,1H3/b12-5?,25-18+
InChIKeyBGHAZYQQUWEMLU-NJORWWSRSA-N
XLogP2.92
TPSA110.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.87
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137043187) is 3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is Cc1cc(Nc2c/c(=N\C3CC3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)c(Cl)cc1F.
What is the InChIKey of 3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is BGHAZYQQUWEMLU-NJORWWSRSA-N. The full InChI is InChI=1S/C21H18ClFN6O2/c1-10-4-16(14(22)7-15(10)23)26-17-8-18(25-13-2-3-13)29-20(27-17)12(9-24-29)5-11-6-19(30)28-21(11)31/h4-9,13,26,28,30-31H,2-3H2,1H3/b12-5?,25-18+.
What are the key properties of 3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 440.87 g/mol, XLogP of 2.92, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137043187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).