N-[(4-fluorophenyl)methyl]-5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine

C22H22FN5O — CID 155549786

IUPACN-[(4-fluorophenyl)methyl]-5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCCc1nn(C)c2c(NCc3ccc(F)cc3)nc(/C=C/c3ccco3)nc12
InChIInChI=1S/C22H22FN5O/c1-3-5-18-20-21(28(2)27-18)22(24-14-15-7-9-16(23)10-8-15)26-19(25-20)12-11-17-6-4-13-29-17/h4,6-13H,3,5,14H2,1-2H3,(H,24,25,26)/b12-11+
InChIKeyYFRVHKFQRSFHQB-VAWYXSNFSA-N
MW391.45 g/mol
LogP4.83
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine

N-[(4-fluorophenyl)methyl]-5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 155549786) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID155549786
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCCc1nn(C)c2c(NCc3ccc(F)cc3)nc(/C=C/c3ccco3)nc12
InChIInChI=1S/C22H22FN5O/c1-3-5-18-20-21(28(2)27-18)22(24-14-15-7-9-16(23)10-8-15)26-19(25-20)12-11-17-6-4-13-29-17/h4,6-13H,3,5,14H2,1-2H3,(H,24,25,26)/b12-11+
InChIKeyYFRVHKFQRSFHQB-VAWYXSNFSA-N
XLogP4.83
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine (CID 155549786) is N-[(4-fluorophenyl)methyl]-5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine is CCCc1nn(C)c2c(NCc3ccc(F)cc3)nc(/C=C/c3ccco3)nc12.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is YFRVHKFQRSFHQB-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-3-5-18-20-21(28(2)27-18)22(24-14-15-7-9-16(23)10-8-15)26-19(25-20)12-11-17-6-4-13-29-17/h4,6-13H,3,5,14H2,1-2H3,(H,24,25,26)/b12-11+.
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine?
N-[(4-fluorophenyl)methyl]-5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 391.45 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 155549786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).