2-[5-(1,3-diazinan-1-yl)-3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-5-pyridin-2-yl-4-pyrimidin-2-yloxolan-2-yl]pyrazine

C31H29N13O — CID 141128902

IUPAC2-[5-(1,3-diazinan-1-yl)-3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-5-pyridin-2-yl-4-pyrimidin-2-yloxolan-2-yl]pyrazine
SMILESc1ccc(C2(N3CCCNC3)OC(c3cnccn3)C(c3cccnn3)(c3ncc[nH]3)C2(c2ncccn2)c2ccn[nH]2)nc1
InChIInChI=1S/C31H29N13O/c1-2-10-35-25(6-1)31(44-19-5-9-33-21-44)30(24-8-14-41-43-24,28-36-11-4-12-37-28)29(27-38-17-18-39-27,23-7-3-13-40-42-23)26(45-31)22-20-32-15-16-34-22/h1-4,6-8,10-18,20,26,33H,5,9,19,21H2,(H,38,39)(H,41,43)
InChIKeyWRMKGGSYEIWTQP-UHFFFAOYSA-N
MW599.66 g/mol
LogP2.05
Rot. Bonds7

About 2-[5-(1,3-diazinan-1-yl)-3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-5-pyridin-2-yl-4-pyrimidin-2-yloxolan-2-yl]pyrazine

2-[5-(1,3-diazinan-1-yl)-3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-5-pyridin-2-yl-4-pyrimidin-2-yloxolan-2-yl]pyrazine (PubChem CID 141128902) has the molecular formula C31H29N13O and a molecular weight of 599.66 g/mol. Its IUPAC name is 2-[5-(1,3-diazinan-1-yl)-3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-5-pyridin-2-yl-4-pyrimidin-2-yloxolan-2-yl]pyrazine.

Molecular Properties

Compound Name2-[5-(1,3-diazinan-1-yl)-3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-5-pyridin-2-yl-4-pyrimidin-2-yloxolan-2-yl]pyrazine
PubChem CID141128902
Molecular FormulaC31H29N13O
Molecular Weight599.66 g/mol
Exact Mass599.26
IUPAC Name2-[5-(1,3-diazinan-1-yl)-3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-5-pyridin-2-yl-4-pyrimidin-2-yloxolan-2-yl]pyrazine
SMILESc1ccc(C2(N3CCCNC3)OC(c3cnccn3)C(c3cccnn3)(c3ncc[nH]3)C2(c2ncccn2)c2ccn[nH]2)nc1
InChIInChI=1S/C31H29N13O/c1-2-10-35-25(6-1)31(44-19-5-9-33-21-44)30(24-8-14-41-43-24,28-36-11-4-12-37-28)29(27-38-17-18-39-27,23-7-3-13-40-42-23)26(45-31)22-20-32-15-16-34-22/h1-4,6-8,10-18,20,26,33H,5,9,19,21H2,(H,38,39)(H,41,43)
InChIKeyWRMKGGSYEIWTQP-UHFFFAOYSA-N
XLogP2.05
TPSA172.09 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.66
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[5-(1,3-diazinan-1-yl)-3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-5-pyridin-2-yl-4-pyrimidin-2-yloxolan-2-yl]pyrazine with MolForge

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Launch Full Analysis

Related Compounds

5-(oxolan-2-yl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 122196349
US10544143, Example 662
CID 138686814
US10544143, Example 673
CID 138686250
US10544143, Example 664
CID 138686653
US10544143, Example 658
CID 138686799
(3S,4S)-8-[3-[6-(2,5-dihydrofuran-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366237
(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366370
(3S,4S)-8-[3-[6-(3,6-dihydro-2H-pyran-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366383
(4R)-2-(5-fluoro-2-pyridinyl)-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 162760383
(2S)-4-[6-[(4S)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]pyrimidin-4-yl]-2-phenylmorpholine
CID 176219966
(2S)-4-[6-[(4R)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]pyrimidin-4-yl]-2-phenylmorpholine
CID 176220131
1-[6-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-1,5-naphthyridine
CID 146641631

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-diazinan-1-yl)-3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-5-pyridin-2-yl-4-pyrimidin-2-yloxolan-2-yl]pyrazine?
The IUPAC name of 2-[5-(1,3-diazinan-1-yl)-3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-5-pyridin-2-yl-4-pyrimidin-2-yloxolan-2-yl]pyrazine (CID 141128902) is 2-[5-(1,3-diazinan-1-yl)-3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-5-pyridin-2-yl-4-pyrimidin-2-yloxolan-2-yl]pyrazine.
What is the SMILES notation for 2-[5-(1,3-diazinan-1-yl)-3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-5-pyridin-2-yl-4-pyrimidin-2-yloxolan-2-yl]pyrazine?
The canonical SMILES for 2-[5-(1,3-diazinan-1-yl)-3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-5-pyridin-2-yl-4-pyrimidin-2-yloxolan-2-yl]pyrazine is c1ccc(C2(N3CCCNC3)OC(c3cnccn3)C(c3cccnn3)(c3ncc[nH]3)C2(c2ncccn2)c2ccn[nH]2)nc1.
What is the InChIKey of 2-[5-(1,3-diazinan-1-yl)-3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-5-pyridin-2-yl-4-pyrimidin-2-yloxolan-2-yl]pyrazine?
The InChIKey is WRMKGGSYEIWTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N13O/c1-2-10-35-25(6-1)31(44-19-5-9-33-21-44)30(24-8-14-41-43-24,28-36-11-4-12-37-28)29(27-38-17-18-39-27,23-7-3-13-40-42-23)26(45-31)22-20-32-15-16-34-22/h1-4,6-8,10-18,20,26,33H,5,9,19,21H2,(H,38,39)(H,41,43).
What are the key properties of 2-[5-(1,3-diazinan-1-yl)-3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-5-pyridin-2-yl-4-pyrimidin-2-yloxolan-2-yl]pyrazine?
2-[5-(1,3-diazinan-1-yl)-3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-5-pyridin-2-yl-4-pyrimidin-2-yloxolan-2-yl]pyrazine has a molecular weight of 599.66 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-diazinan-1-yl)-3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-5-pyridin-2-yl-4-pyrimidin-2-yloxolan-2-yl]pyrazine is sourced from PubChem (CID 141128902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).