4-[butyl-[5-(4-fluorophenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorophenol

C21H19ClFN5O — CID 69418749

IUPAC4-[butyl-[5-(4-fluorophenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorophenol
SMILESCCCCN(c1ccc(O)c(Cl)c1)c1nc(-c2ccc(F)cc2)nc2cn[nH]c12
InChIInChI=1S/C21H19ClFN5O/c1-2-3-10-28(15-8-9-18(29)16(22)11-15)21-19-17(12-24-27-19)25-20(26-21)13-4-6-14(23)7-5-13/h4-9,11-12,29H,2-3,10H2,1H3,(H,24,27)
InChIKeyGZTSVFYZQHWXNU-UHFFFAOYSA-N
MW411.87 g/mol
LogP5.46
Rot. Bonds6

About 4-[butyl-[5-(4-fluorophenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorophenol

4-[butyl-[5-(4-fluorophenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorophenol (PubChem CID 69418749) has the molecular formula C21H19ClFN5O and a molecular weight of 411.87 g/mol. Its IUPAC name is 4-[butyl-[5-(4-fluorophenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorophenol.

Molecular Properties

Compound Name4-[butyl-[5-(4-fluorophenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorophenol
PubChem CID69418749
Molecular FormulaC21H19ClFN5O
Molecular Weight411.87 g/mol
Exact Mass411.13
IUPAC Name4-[butyl-[5-(4-fluorophenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorophenol
SMILESCCCCN(c1ccc(O)c(Cl)c1)c1nc(-c2ccc(F)cc2)nc2cn[nH]c12
InChIInChI=1S/C21H19ClFN5O/c1-2-3-10-28(15-8-9-18(29)16(22)11-15)21-19-17(12-24-27-19)25-20(26-21)13-4-6-14(23)7-5-13/h4-9,11-12,29H,2-3,10H2,1H3,(H,24,27)
InChIKeyGZTSVFYZQHWXNU-UHFFFAOYSA-N
XLogP5.46
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.87
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[butyl-[5-(4-fluorophenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorophenol with MolForge

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Related Compounds

2-chloro-4-[[6-ethyl-2-(4-fluorophenyl)-5-(methylamino)pyrimidin-4-yl]amino]phenol
CID 143258465
N,N-dibutyl-4-fluoroaniline
CID 15399711
4-[[2-ethyl-6-(4-fluorophenyl)quinolin-5-yl]-hexadecylamino]-1H-pyridazin-6-one
CID 69020299
N-butyl-4-fluoro-N-methylaniline
CID 70573878
N-butyl-3-chloro-N-phenylaniline
CID 23348476
ethane;3-(4-fluoro-N-(4-fluorophenyl)anilino)propan-1-ol
CID 143560345
4-(N-butylanilino)-2-hydroxybenzaldehyde
CID 150085877
2-chloro-4-(dibutylamino)benzenecarbothioamide
CID 63518017
5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole
CID 22627058
3-chloro-4-hydroxy-N-methyl-N-propylbenzamide
CID 43271538
3-[[7-chloro-2-(4-fluorophenyl)quinazolin-4-yl]-(2-methylpropyl)amino]-N-propan-2-ylpropanamide
CID 42809604
3-chloro-4-hydroxy-N-pentyl-N-propan-2-ylbenzamide
CID 55001893

Frequently Asked Questions

What is the IUPAC name of 4-[butyl-[5-(4-fluorophenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorophenol?
The IUPAC name of 4-[butyl-[5-(4-fluorophenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorophenol (CID 69418749) is 4-[butyl-[5-(4-fluorophenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorophenol.
What is the SMILES notation for 4-[butyl-[5-(4-fluorophenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorophenol?
The canonical SMILES for 4-[butyl-[5-(4-fluorophenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorophenol is CCCCN(c1ccc(O)c(Cl)c1)c1nc(-c2ccc(F)cc2)nc2cn[nH]c12.
What is the InChIKey of 4-[butyl-[5-(4-fluorophenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorophenol?
The InChIKey is GZTSVFYZQHWXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O/c1-2-3-10-28(15-8-9-18(29)16(22)11-15)21-19-17(12-24-27-19)25-20(26-21)13-4-6-14(23)7-5-13/h4-9,11-12,29H,2-3,10H2,1H3,(H,24,27).
What are the key properties of 4-[butyl-[5-(4-fluorophenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorophenol?
4-[butyl-[5-(4-fluorophenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorophenol has a molecular weight of 411.87 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl-[5-(4-fluorophenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorophenol is sourced from PubChem (CID 69418749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).