5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine

C33H38N13O2+ — CID 58837307

IUPAC5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[n+]1cc(-c2cnn3c(N)cc(C4CNCCC45OCCO5)nc23)cn1-c1cc(NC2CCNCC2)n2ncc(-c3ccncc3)c2n1
InChIInChI=1S/C33H38N13O2/c1-43-19-22(25-17-38-45-28(34)14-27(41-31(25)45)26-18-37-11-6-33(26)47-12-13-48-33)20-44(43)29-15-30(40-23-4-9-36-10-5-23)46-32(42-29)24(16-39-46)21-2-7-35-8-3-21/h2-3,7-8,14-17,19-20,23,26,36-37,40H,4-6,9-13,18,34H2,1H3/q+1
InChIKeyWBEBZZRERNEMSE-UHFFFAOYSA-N
MW648.76 g/mol
LogP1.68
Rot. Bonds6

About 5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine

5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 58837307) has the molecular formula C33H38N13O2+ and a molecular weight of 648.76 g/mol. Its IUPAC name is 5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID58837307
Molecular FormulaC33H38N13O2+
Molecular Weight648.76 g/mol
Exact Mass648.33
IUPAC Name5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[n+]1cc(-c2cnn3c(N)cc(C4CNCCC45OCCO5)nc23)cn1-c1cc(NC2CCNCC2)n2ncc(-c3ccncc3)c2n1
InChIInChI=1S/C33H38N13O2/c1-43-19-22(25-17-38-45-28(34)14-27(41-31(25)45)26-18-37-11-6-33(26)47-12-13-48-33)20-44(43)29-15-30(40-23-4-9-36-10-5-23)46-32(42-29)24(16-39-46)21-2-7-35-8-3-21/h2-3,7-8,14-17,19-20,23,26,36-37,40H,4-6,9-13,18,34H2,1H3/q+1
InChIKeyWBEBZZRERNEMSE-UHFFFAOYSA-N
XLogP1.68
TPSA162.65 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.76
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Related Compounds

5-(1,4-Dioxa-8-azaspiro[4.5]decan-6-yl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 57891401
2-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 71731506
2-(4-aminopiperidin-1-yl)-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;2-N-methyl-2-N-(2-morpholin-4-ylethyl)-8-propan-2-yl-4-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 89784109
bis[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexan-2-yl] carbonate
CID 89904965
1-ethyl-3-[1-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-4-yl]-N-(oxan-4-yl)-6-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridin-4-amine
CID 91511596
3-[(Z)-1-(dimethylamino)-3-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]iminoprop-1-en-2-yl]-5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 121399975
6-bromo-3-(1-methylpyrazol-4-yl)-5-(morpholin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,4-dioxaspiro[4.5]decan-6-yl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-piperidin-4-yl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 123830453
Ethyl 2-[4-[3-[7-amino-3-[1-[3-(dimethylamino)-2-oxopropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]phenyl]-2-[4-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]acetate
CID 143440007
3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazine
CID 153514281
3-[4-[2-[6-[[3-(4-methoxycyclohexyl)-1-methylpyrazolo[4,3-d]pyrimidin-5-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethoxy]cyclohexyl]-1-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[4,3-d]pyrimidin-5-amine
CID 155365329
2-[(2R)-1-[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;2-[4-[1-[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol;2-[4-[1-[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol;3-[(2S)-1-[8-propan-2-yl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]propan-1-ol
CID 157117537
3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-N-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-N-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 157183377

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 58837307) is 5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine is C[n+]1cc(-c2cnn3c(N)cc(C4CNCCC45OCCO5)nc23)cn1-c1cc(NC2CCNCC2)n2ncc(-c3ccncc3)c2n1.
What is the InChIKey of 5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is WBEBZZRERNEMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N13O2/c1-43-19-22(25-17-38-45-28(34)14-27(41-31(25)45)26-18-37-11-6-33(26)47-12-13-48-33)20-44(43)29-15-30(40-23-4-9-36-10-5-23)46-32(42-29)24(16-39-46)21-2-7-35-8-3-21/h2-3,7-8,14-17,19-20,23,26,36-37,40H,4-6,9-13,18,34H2,1H3/q+1.
What are the key properties of 5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 648.76 g/mol, XLogP of 1.68, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)-3-[1-methyl-2-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 58837307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).