N-(2-fluoro-3,5-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)-7-(1-methylpyrazol-4-yl)pteridin-2-amine

C22H20FN9O2 — CID 72550314

IUPACN-(2-fluoro-3,5-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)-7-(1-methylpyrazol-4-yl)pteridin-2-amine
SMILESCOc1cc(OC)c(F)c(N(Cc2ncc[nH]2)c2ncc3ncc(-c4cnn(C)c4)nc3n2)c1
InChIInChI=1S/C22H20FN9O2/c1-31-11-13(8-28-31)15-9-26-16-10-27-22(30-21(16)29-15)32(12-19-24-4-5-25-19)17-6-14(33-2)7-18(34-3)20(17)23/h4-11H,12H2,1-3H3,(H,24,25)
InChIKeyCCWQRQKDZAKBBS-UHFFFAOYSA-N
MW461.46 g/mol
LogP3.04
Rot. Bonds7

About N-(2-fluoro-3,5-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)-7-(1-methylpyrazol-4-yl)pteridin-2-amine

N-(2-fluoro-3,5-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)-7-(1-methylpyrazol-4-yl)pteridin-2-amine (PubChem CID 72550314) has the molecular formula C22H20FN9O2 and a molecular weight of 461.46 g/mol. Its IUPAC name is N-(2-fluoro-3,5-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)-7-(1-methylpyrazol-4-yl)pteridin-2-amine.

Molecular Properties

Compound NameN-(2-fluoro-3,5-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)-7-(1-methylpyrazol-4-yl)pteridin-2-amine
PubChem CID72550314
Molecular FormulaC22H20FN9O2
Molecular Weight461.46 g/mol
Exact Mass461.17
IUPAC NameN-(2-fluoro-3,5-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)-7-(1-methylpyrazol-4-yl)pteridin-2-amine
SMILESCOc1cc(OC)c(F)c(N(Cc2ncc[nH]2)c2ncc3ncc(-c4cnn(C)c4)nc3n2)c1
InChIInChI=1S/C22H20FN9O2/c1-31-11-13(8-28-31)15-9-26-16-10-27-22(30-21(16)29-15)32(12-19-24-4-5-25-19)17-6-14(33-2)7-18(34-3)20(17)23/h4-11H,12H2,1-3H3,(H,24,25)
InChIKeyCCWQRQKDZAKBBS-UHFFFAOYSA-N
XLogP3.04
TPSA119.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-3,5-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)-7-(1-methylpyrazol-4-yl)pteridin-2-amine?
The IUPAC name of N-(2-fluoro-3,5-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)-7-(1-methylpyrazol-4-yl)pteridin-2-amine (CID 72550314) is N-(2-fluoro-3,5-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)-7-(1-methylpyrazol-4-yl)pteridin-2-amine.
What is the SMILES notation for N-(2-fluoro-3,5-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)-7-(1-methylpyrazol-4-yl)pteridin-2-amine?
The canonical SMILES for N-(2-fluoro-3,5-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)-7-(1-methylpyrazol-4-yl)pteridin-2-amine is COc1cc(OC)c(F)c(N(Cc2ncc[nH]2)c2ncc3ncc(-c4cnn(C)c4)nc3n2)c1.
What is the InChIKey of N-(2-fluoro-3,5-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)-7-(1-methylpyrazol-4-yl)pteridin-2-amine?
The InChIKey is CCWQRQKDZAKBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN9O2/c1-31-11-13(8-28-31)15-9-26-16-10-27-22(30-21(16)29-15)32(12-19-24-4-5-25-19)17-6-14(33-2)7-18(34-3)20(17)23/h4-11H,12H2,1-3H3,(H,24,25).
What are the key properties of N-(2-fluoro-3,5-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)-7-(1-methylpyrazol-4-yl)pteridin-2-amine?
N-(2-fluoro-3,5-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)-7-(1-methylpyrazol-4-yl)pteridin-2-amine has a molecular weight of 461.46 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-3,5-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)-7-(1-methylpyrazol-4-yl)pteridin-2-amine is sourced from PubChem (CID 72550314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).