[6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C23H24FN11O — CID 155195788

IUPAC[6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N2CC3CCC(C2)N3C(=O)c2ccc(-n3cc(F)cn3)nn2)n1
InChIInChI=1S/C23H24FN11O/c1-13-7-19(27-20-8-14(2)29-31-20)28-23(26-13)33-11-16-3-4-17(12-33)35(16)22(36)18-5-6-21(32-30-18)34-10-15(24)9-25-34/h5-10,16-17H,3-4,11-12H2,1-2H3,(H2,26,27,28,29,31)
InChIKeyVIVXZYGJUYINGG-UHFFFAOYSA-N
MW489.52 g/mol
LogP2.17
Rot. Bonds5

About [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

[6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 155195788) has the molecular formula C23H24FN11O and a molecular weight of 489.52 g/mol. Its IUPAC name is [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID155195788
Molecular FormulaC23H24FN11O
Molecular Weight489.52 g/mol
Exact Mass489.21
IUPAC Name[6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N2CC3CCC(C2)N3C(=O)c2ccc(-n3cc(F)cn3)nn2)n1
InChIInChI=1S/C23H24FN11O/c1-13-7-19(27-20-8-14(2)29-31-20)28-23(26-13)33-11-16-3-4-17(12-33)35(16)22(36)18-5-6-21(32-30-18)34-10-15(24)9-25-34/h5-10,16-17H,3-4,11-12H2,1-2H3,(H2,26,27,28,29,31)
InChIKeyVIVXZYGJUYINGG-UHFFFAOYSA-N
XLogP2.17
TPSA133.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 155195788) is [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is Cc1cc(Nc2cc(C)[nH]n2)nc(N2CC3CCC(C2)N3C(=O)c2ccc(-n3cc(F)cn3)nn2)n1.
What is the InChIKey of [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is VIVXZYGJUYINGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN11O/c1-13-7-19(27-20-8-14(2)29-31-20)28-23(26-13)33-11-16-3-4-17(12-33)35(16)22(36)18-5-6-21(32-30-18)34-10-15(24)9-25-34/h5-10,16-17H,3-4,11-12H2,1-2H3,(H2,26,27,28,29,31).
What are the key properties of [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
[6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 489.52 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 155195788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).