5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine

C22H22FN7O — CID 134326393

IUPAC5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine
SMILESCOc1cccc(F)c1-c1ncc2[nH]nc(-c3ccnc(N4CCN(C)CC4)c3)c2n1
InChIInChI=1S/C22H22FN7O/c1-29-8-10-30(11-9-29)18-12-14(6-7-24-18)20-21-16(27-28-20)13-25-22(26-21)19-15(23)4-3-5-17(19)31-2/h3-7,12-13H,8-11H2,1-2H3,(H,27,28)
InChIKeyRYVMOCUQBVTHHC-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.98
Rot. Bonds4

About 5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine

5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine (PubChem CID 134326393) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine.

Molecular Properties

Compound Name5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine
PubChem CID134326393
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine
SMILESCOc1cccc(F)c1-c1ncc2[nH]nc(-c3ccnc(N4CCN(C)CC4)c3)c2n1
InChIInChI=1S/C22H22FN7O/c1-29-8-10-30(11-9-29)18-12-14(6-7-24-18)20-21-16(27-28-20)13-25-22(26-21)19-15(23)4-3-5-17(19)31-2/h3-7,12-13H,8-11H2,1-2H3,(H,27,28)
InChIKeyRYVMOCUQBVTHHC-UHFFFAOYSA-N
XLogP2.98
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine?
The IUPAC name of 5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine (CID 134326393) is 5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine.
What is the SMILES notation for 5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine?
The canonical SMILES for 5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine is COc1cccc(F)c1-c1ncc2[nH]nc(-c3ccnc(N4CCN(C)CC4)c3)c2n1.
What is the InChIKey of 5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine?
The InChIKey is RYVMOCUQBVTHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-29-8-10-30(11-9-29)18-12-14(6-7-24-18)20-21-16(27-28-20)13-25-22(26-21)19-15(23)4-3-5-17(19)31-2/h3-7,12-13H,8-11H2,1-2H3,(H,27,28).
What are the key properties of 5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine?
5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine has a molecular weight of 419.46 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine is sourced from PubChem (CID 134326393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).