6-(1,3-dihydropyrazol-2-yl)-3a-(7H-purin-2-yl)-3-(2H-pyran-2-yl)-2-pyrazin-2-yl-7-pyrazolidin-1-yl-5-(1H-pyrazol-5-yl)-2-pyridazin-3-yl-4H-[1,3]oxazolo[4,5-b]pyridine

C33H30N16O2 — CID 141445328

IUPAC6-(1,3-dihydropyrazol-2-yl)-3a-(7H-purin-2-yl)-3-(2H-pyran-2-yl)-2-pyrazin-2-yl-7-pyrazolidin-1-yl-5-(1H-pyrazol-5-yl)-2-pyridazin-3-yl-4H-[1,3]oxazolo[4,5-b]pyridine
SMILESC1=COC(N2C3(c4ncc5[nH]cnc5n4)NC(c4ccn[nH]4)=C(N4CC=CN4)C(N4CCCN4)=C3OC2(c2cnccn2)c2cccnn2)C=C1
InChIInChI=1S/C33H30N16O2/c1-2-17-50-25(7-1)49-32(31-36-18-22-30(43-31)38-20-37-22)29(51-33(49,23-6-3-9-39-46-23)24-19-34-13-14-35-24)28(48-16-5-11-42-48)27(47-15-4-10-41-47)26(44-32)21-8-12-40-45-21/h1-4,6-10,12-14,17-20,25,41-42,44H,5,11,15-16H2,(H,40,45)(H,36,37,38,43)
InChIKeyHTNCQPAYGDTUNL-UHFFFAOYSA-N
MW682.71 g/mol
LogP1.20
Rot. Bonds7

About 6-(1,3-dihydropyrazol-2-yl)-3a-(7H-purin-2-yl)-3-(2H-pyran-2-yl)-2-pyrazin-2-yl-7-pyrazolidin-1-yl-5-(1H-pyrazol-5-yl)-2-pyridazin-3-yl-4H-[1,3]oxazolo[4,5-b]pyridine

6-(1,3-dihydropyrazol-2-yl)-3a-(7H-purin-2-yl)-3-(2H-pyran-2-yl)-2-pyrazin-2-yl-7-pyrazolidin-1-yl-5-(1H-pyrazol-5-yl)-2-pyridazin-3-yl-4H-[1,3]oxazolo[4,5-b]pyridine (PubChem CID 141445328) has the molecular formula C33H30N16O2 and a molecular weight of 682.71 g/mol. Its IUPAC name is 6-(1,3-dihydropyrazol-2-yl)-3a-(7H-purin-2-yl)-3-(2H-pyran-2-yl)-2-pyrazin-2-yl-7-pyrazolidin-1-yl-5-(1H-pyrazol-5-yl)-2-pyridazin-3-yl-4H-[1,3]oxazolo[4,5-b]pyridine.

Molecular Properties

Compound Name6-(1,3-dihydropyrazol-2-yl)-3a-(7H-purin-2-yl)-3-(2H-pyran-2-yl)-2-pyrazin-2-yl-7-pyrazolidin-1-yl-5-(1H-pyrazol-5-yl)-2-pyridazin-3-yl-4H-[1,3]oxazolo[4,5-b]pyridine
PubChem CID141445328
Molecular FormulaC33H30N16O2
Molecular Weight682.71 g/mol
Exact Mass682.27
IUPAC Name6-(1,3-dihydropyrazol-2-yl)-3a-(7H-purin-2-yl)-3-(2H-pyran-2-yl)-2-pyrazin-2-yl-7-pyrazolidin-1-yl-5-(1H-pyrazol-5-yl)-2-pyridazin-3-yl-4H-[1,3]oxazolo[4,5-b]pyridine
SMILESC1=COC(N2C3(c4ncc5[nH]cnc5n4)NC(c4ccn[nH]4)=C(N4CC=CN4)C(N4CCCN4)=C3OC2(c2cnccn2)c2cccnn2)C=C1
InChIInChI=1S/C33H30N16O2/c1-2-17-50-25(7-1)49-32(31-36-18-22-30(43-31)38-20-37-22)29(51-33(49,23-6-3-9-39-46-23)24-19-34-13-14-35-24)28(48-16-5-11-42-48)27(47-15-4-10-41-47)26(44-32)21-8-12-40-45-21/h1-4,6-10,12-14,17-20,25,41-42,44H,5,11,15-16H2,(H,40,45)(H,36,37,38,43)
InChIKeyHTNCQPAYGDTUNL-UHFFFAOYSA-N
XLogP1.20
TPSA198.97 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.71
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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Related Compounds

5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(ethoxymethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,3-d]pyrimidin-7-amine
CID 70324325
2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]-N-[1-[[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]methyl]-5-methylpyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 70927368
4-[2-[(4-pyridin-2-yloxypiperidin-1-yl)methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-3-yl]-1,3-oxazolidine
CID 175923388
5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-N-(6-ethyl-2-pyridinyl)-3-(methoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine
CID 11532546
3-(methoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-1-(2-propoxyethyl)-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 11633571
5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(ethoxymethyl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
CID 58935533
5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
CID 58935555
5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)-1-(2-propoxyethyl)pyrazolo[4,5-d]pyrimidin-7-amine
CID 58935579
5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
CID 68887322
1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 69368675
5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-ethoxyethyl)-3-(ethoxymethyl)-N-(6-ethyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
CID 69368889
5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(ethoxymethyl)-1-(2-propoxyethyl)-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 69369671

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dihydropyrazol-2-yl)-3a-(7H-purin-2-yl)-3-(2H-pyran-2-yl)-2-pyrazin-2-yl-7-pyrazolidin-1-yl-5-(1H-pyrazol-5-yl)-2-pyridazin-3-yl-4H-[1,3]oxazolo[4,5-b]pyridine?
The IUPAC name of 6-(1,3-dihydropyrazol-2-yl)-3a-(7H-purin-2-yl)-3-(2H-pyran-2-yl)-2-pyrazin-2-yl-7-pyrazolidin-1-yl-5-(1H-pyrazol-5-yl)-2-pyridazin-3-yl-4H-[1,3]oxazolo[4,5-b]pyridine (CID 141445328) is 6-(1,3-dihydropyrazol-2-yl)-3a-(7H-purin-2-yl)-3-(2H-pyran-2-yl)-2-pyrazin-2-yl-7-pyrazolidin-1-yl-5-(1H-pyrazol-5-yl)-2-pyridazin-3-yl-4H-[1,3]oxazolo[4,5-b]pyridine.
What is the SMILES notation for 6-(1,3-dihydropyrazol-2-yl)-3a-(7H-purin-2-yl)-3-(2H-pyran-2-yl)-2-pyrazin-2-yl-7-pyrazolidin-1-yl-5-(1H-pyrazol-5-yl)-2-pyridazin-3-yl-4H-[1,3]oxazolo[4,5-b]pyridine?
The canonical SMILES for 6-(1,3-dihydropyrazol-2-yl)-3a-(7H-purin-2-yl)-3-(2H-pyran-2-yl)-2-pyrazin-2-yl-7-pyrazolidin-1-yl-5-(1H-pyrazol-5-yl)-2-pyridazin-3-yl-4H-[1,3]oxazolo[4,5-b]pyridine is C1=COC(N2C3(c4ncc5[nH]cnc5n4)NC(c4ccn[nH]4)=C(N4CC=CN4)C(N4CCCN4)=C3OC2(c2cnccn2)c2cccnn2)C=C1.
What is the InChIKey of 6-(1,3-dihydropyrazol-2-yl)-3a-(7H-purin-2-yl)-3-(2H-pyran-2-yl)-2-pyrazin-2-yl-7-pyrazolidin-1-yl-5-(1H-pyrazol-5-yl)-2-pyridazin-3-yl-4H-[1,3]oxazolo[4,5-b]pyridine?
The InChIKey is HTNCQPAYGDTUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N16O2/c1-2-17-50-25(7-1)49-32(31-36-18-22-30(43-31)38-20-37-22)29(51-33(49,23-6-3-9-39-46-23)24-19-34-13-14-35-24)28(48-16-5-11-42-48)27(47-15-4-10-41-47)26(44-32)21-8-12-40-45-21/h1-4,6-10,12-14,17-20,25,41-42,44H,5,11,15-16H2,(H,40,45)(H,36,37,38,43).
What are the key properties of 6-(1,3-dihydropyrazol-2-yl)-3a-(7H-purin-2-yl)-3-(2H-pyran-2-yl)-2-pyrazin-2-yl-7-pyrazolidin-1-yl-5-(1H-pyrazol-5-yl)-2-pyridazin-3-yl-4H-[1,3]oxazolo[4,5-b]pyridine?
6-(1,3-dihydropyrazol-2-yl)-3a-(7H-purin-2-yl)-3-(2H-pyran-2-yl)-2-pyrazin-2-yl-7-pyrazolidin-1-yl-5-(1H-pyrazol-5-yl)-2-pyridazin-3-yl-4H-[1,3]oxazolo[4,5-b]pyridine has a molecular weight of 682.71 g/mol, XLogP of 1.20, 7 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dihydropyrazol-2-yl)-3a-(7H-purin-2-yl)-3-(2H-pyran-2-yl)-2-pyrazin-2-yl-7-pyrazolidin-1-yl-5-(1H-pyrazol-5-yl)-2-pyridazin-3-yl-4H-[1,3]oxazolo[4,5-b]pyridine is sourced from PubChem (CID 141445328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).