3-[2-methyl-6-[[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine

C21H21N11O — CID 66790888

IUPAC3-[2-methyl-6-[[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine
SMILESCc1nc(Nc2cnn([C@@H]3CCOC3)c2)cc(-c2c(Nc3ccn[nH]3)nc3cccnn23)n1
InChIInChI=1S/C21H21N11O/c1-13-25-16(9-18(26-13)27-14-10-24-31(11-14)15-5-8-33-12-15)20-21(28-17-4-7-22-30-17)29-19-3-2-6-23-32(19)20/h2-4,6-7,9-11,15H,5,8,12H2,1H3,(H2,22,28,30)(H,25,26,27)/t15-/m1/s1
InChIKeyBODKINCAIVHOBM-OAHLLOKOSA-N
MW443.48 g/mol
LogP2.86
Rot. Bonds6

About 3-[2-methyl-6-[[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine

3-[2-methyl-6-[[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine (PubChem CID 66790888) has the molecular formula C21H21N11O and a molecular weight of 443.48 g/mol. Its IUPAC name is 3-[2-methyl-6-[[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine.

Molecular Properties

Compound Name3-[2-methyl-6-[[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine
PubChem CID66790888
Molecular FormulaC21H21N11O
Molecular Weight443.48 g/mol
Exact Mass443.19
IUPAC Name3-[2-methyl-6-[[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine
SMILESCc1nc(Nc2cnn([C@@H]3CCOC3)c2)cc(-c2c(Nc3ccn[nH]3)nc3cccnn23)n1
InChIInChI=1S/C21H21N11O/c1-13-25-16(9-18(26-13)27-14-10-24-31(11-14)15-5-8-33-12-15)20-21(28-17-4-7-22-30-17)29-19-3-2-6-23-32(19)20/h2-4,6-7,9-11,15H,5,8,12H2,1H3,(H2,22,28,30)(H,25,26,27)/t15-/m1/s1
InChIKeyBODKINCAIVHOBM-OAHLLOKOSA-N
XLogP2.86
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[2-methyl-6-[[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-6-[[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine?
The IUPAC name of 3-[2-methyl-6-[[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine (CID 66790888) is 3-[2-methyl-6-[[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine.
What is the SMILES notation for 3-[2-methyl-6-[[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine?
The canonical SMILES for 3-[2-methyl-6-[[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine is Cc1nc(Nc2cnn([C@@H]3CCOC3)c2)cc(-c2c(Nc3ccn[nH]3)nc3cccnn23)n1.
What is the InChIKey of 3-[2-methyl-6-[[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine?
The InChIKey is BODKINCAIVHOBM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N11O/c1-13-25-16(9-18(26-13)27-14-10-24-31(11-14)15-5-8-33-12-15)20-21(28-17-4-7-22-30-17)29-19-3-2-6-23-32(19)20/h2-4,6-7,9-11,15H,5,8,12H2,1H3,(H2,22,28,30)(H,25,26,27)/t15-/m1/s1.
What are the key properties of 3-[2-methyl-6-[[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine?
3-[2-methyl-6-[[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine has a molecular weight of 443.48 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-6-[[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine is sourced from PubChem (CID 66790888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).