3-fluoro-2-[2-methyl-8-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)pyrido[2,3-d]pyridazin-3-yl]phenol

C28H30FN5O — CID 167076069

IUPAC3-fluoro-2-[2-methyl-8-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)pyrido[2,3-d]pyridazin-3-yl]phenol
SMILESCc1nc2c(N3CCN(C)CC3)nnc(-c3ccccc3C(C)C)c2cc1-c1c(O)cccc1F
InChIInChI=1S/C28H30FN5O/c1-17(2)19-8-5-6-9-20(19)26-22-16-21(25-23(29)10-7-11-24(25)35)18(3)30-27(22)28(32-31-26)34-14-12-33(4)13-15-34/h5-11,16-17,35H,12-15H2,1-4H3
InChIKeyAZNFTMRXEHEYIC-UHFFFAOYSA-N
MW471.58 g/mol
LogP5.39
Rot. Bonds4

About 3-fluoro-2-[2-methyl-8-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)pyrido[2,3-d]pyridazin-3-yl]phenol

3-fluoro-2-[2-methyl-8-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)pyrido[2,3-d]pyridazin-3-yl]phenol (PubChem CID 167076069) has the molecular formula C28H30FN5O and a molecular weight of 471.58 g/mol. Its IUPAC name is 3-fluoro-2-[2-methyl-8-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)pyrido[2,3-d]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name3-fluoro-2-[2-methyl-8-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)pyrido[2,3-d]pyridazin-3-yl]phenol
PubChem CID167076069
Molecular FormulaC28H30FN5O
Molecular Weight471.58 g/mol
Exact Mass471.24
IUPAC Name3-fluoro-2-[2-methyl-8-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)pyrido[2,3-d]pyridazin-3-yl]phenol
SMILESCc1nc2c(N3CCN(C)CC3)nnc(-c3ccccc3C(C)C)c2cc1-c1c(O)cccc1F
InChIInChI=1S/C28H30FN5O/c1-17(2)19-8-5-6-9-20(19)26-22-16-21(25-23(29)10-7-11-24(25)35)18(3)30-27(22)28(32-31-26)34-14-12-33(4)13-15-34/h5-11,16-17,35H,12-15H2,1-4H3
InChIKeyAZNFTMRXEHEYIC-UHFFFAOYSA-N
XLogP5.39
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[2-methyl-8-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)pyrido[2,3-d]pyridazin-3-yl]phenol?
The IUPAC name of 3-fluoro-2-[2-methyl-8-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)pyrido[2,3-d]pyridazin-3-yl]phenol (CID 167076069) is 3-fluoro-2-[2-methyl-8-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)pyrido[2,3-d]pyridazin-3-yl]phenol.
What is the SMILES notation for 3-fluoro-2-[2-methyl-8-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)pyrido[2,3-d]pyridazin-3-yl]phenol?
The canonical SMILES for 3-fluoro-2-[2-methyl-8-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)pyrido[2,3-d]pyridazin-3-yl]phenol is Cc1nc2c(N3CCN(C)CC3)nnc(-c3ccccc3C(C)C)c2cc1-c1c(O)cccc1F.
What is the InChIKey of 3-fluoro-2-[2-methyl-8-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)pyrido[2,3-d]pyridazin-3-yl]phenol?
The InChIKey is AZNFTMRXEHEYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O/c1-17(2)19-8-5-6-9-20(19)26-22-16-21(25-23(29)10-7-11-24(25)35)18(3)30-27(22)28(32-31-26)34-14-12-33(4)13-15-34/h5-11,16-17,35H,12-15H2,1-4H3.
What are the key properties of 3-fluoro-2-[2-methyl-8-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)pyrido[2,3-d]pyridazin-3-yl]phenol?
3-fluoro-2-[2-methyl-8-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)pyrido[2,3-d]pyridazin-3-yl]phenol has a molecular weight of 471.58 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[2-methyl-8-(4-methylpiperazin-1-yl)-5-(2-propan-2-ylphenyl)pyrido[2,3-d]pyridazin-3-yl]phenol is sourced from PubChem (CID 167076069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).