4-[[(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-(furan-2-ylmethyl)amino]methyl]phenol

C18H16BrN5O2 — CID 71906638

IUPAC4-[[(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-(furan-2-ylmethyl)amino]methyl]phenol
SMILESCn1nc(Br)c2c(N(Cc3ccc(O)cc3)Cc3ccco3)ncnc21
InChIInChI=1S/C18H16BrN5O2/c1-23-17-15(16(19)22-23)18(21-11-20-17)24(10-14-3-2-8-26-14)9-12-4-6-13(25)7-5-12/h2-8,11,25H,9-10H2,1H3
InChIKeyCDZXHLJFDHXWQV-UHFFFAOYSA-N
MW414.26 g/mol
LogP3.63
Rot. Bonds5

About 4-[[(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-(furan-2-ylmethyl)amino]methyl]phenol

4-[[(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-(furan-2-ylmethyl)amino]methyl]phenol (PubChem CID 71906638) has the molecular formula C18H16BrN5O2 and a molecular weight of 414.26 g/mol. Its IUPAC name is 4-[[(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-(furan-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-[[(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-(furan-2-ylmethyl)amino]methyl]phenol
PubChem CID71906638
Molecular FormulaC18H16BrN5O2
Molecular Weight414.26 g/mol
Exact Mass413.05
IUPAC Name4-[[(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-(furan-2-ylmethyl)amino]methyl]phenol
SMILESCn1nc(Br)c2c(N(Cc3ccc(O)cc3)Cc3ccco3)ncnc21
InChIInChI=1S/C18H16BrN5O2/c1-23-17-15(16(19)22-23)18(21-11-20-17)24(10-14-3-2-8-26-14)9-12-4-6-13(25)7-5-12/h2-8,11,25H,9-10H2,1H3
InChIKeyCDZXHLJFDHXWQV-UHFFFAOYSA-N
XLogP3.63
TPSA80.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-(furan-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 4-[[(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-(furan-2-ylmethyl)amino]methyl]phenol (CID 71906638) is 4-[[(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-(furan-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 4-[[(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-(furan-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 4-[[(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-(furan-2-ylmethyl)amino]methyl]phenol is Cn1nc(Br)c2c(N(Cc3ccc(O)cc3)Cc3ccco3)ncnc21.
What is the InChIKey of 4-[[(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-(furan-2-ylmethyl)amino]methyl]phenol?
The InChIKey is CDZXHLJFDHXWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O2/c1-23-17-15(16(19)22-23)18(21-11-20-17)24(10-14-3-2-8-26-14)9-12-4-6-13(25)7-5-12/h2-8,11,25H,9-10H2,1H3.
What are the key properties of 4-[[(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-(furan-2-ylmethyl)amino]methyl]phenol?
4-[[(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-(furan-2-ylmethyl)amino]methyl]phenol has a molecular weight of 414.26 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-(furan-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 71906638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).