7-amino-4-methyl-5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-4-ium-6-carbonitrile

C21H20N7O+ — CID 91300461

IUPAC7-amino-4-methyl-5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-4-ium-6-carbonitrile
SMILESC[n+]1c(N2CCOCC2)c(C#N)c(N)n2ncc(-c3cnc4ccccc4c3)c21
InChIInChI=1S/C21H19N7O/c1-26-20(27-6-8-29-9-7-27)16(11-22)19(23)28-21(26)17(13-25-28)15-10-14-4-2-3-5-18(14)24-12-15/h2-5,10,12-13,23H,6-9H2,1H3/p+1
InChIKeyJDBIWSFBXYTQDV-UHFFFAOYSA-O
MW386.44 g/mol
LogP1.66
Rot. Bonds2

About 7-amino-4-methyl-5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-4-ium-6-carbonitrile

7-amino-4-methyl-5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-4-ium-6-carbonitrile (PubChem CID 91300461) has the molecular formula C21H20N7O+ and a molecular weight of 386.44 g/mol. Its IUPAC name is 7-amino-4-methyl-5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-4-ium-6-carbonitrile.

Molecular Properties

Compound Name7-amino-4-methyl-5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-4-ium-6-carbonitrile
PubChem CID91300461
Molecular FormulaC21H20N7O+
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name7-amino-4-methyl-5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-4-ium-6-carbonitrile
SMILESC[n+]1c(N2CCOCC2)c(C#N)c(N)n2ncc(-c3cnc4ccccc4c3)c21
InChIInChI=1S/C21H19N7O/c1-26-20(27-6-8-29-9-7-27)16(11-22)19(23)28-21(26)17(13-25-28)15-10-14-4-2-3-5-18(14)24-12-15/h2-5,10,12-13,23H,6-9H2,1H3/p+1
InChIKeyJDBIWSFBXYTQDV-UHFFFAOYSA-O
XLogP1.66
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-amino-4-ethyl-5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-4-ium-6-yl)methanol
CID 91261569
4-(7-methyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)morpholine
CID 91197885
6-bromo-5-morpholin-4-yl-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-isocyano-5-morpholin-4-yl-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 159498951
(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl-(3-methoxyoxan-4-yl)-dimethylazanium
CID 90713416
3-quinolin-3-yl-5-(thian-4-yl)pyrazolo[1,5-a]pyrimidine-6,7-diamine
CID 70214137
2-amino-4-morpholin-4-ylquinoline-3-carbonitrile
CID 10610954
2-quinolin-3-ylaniline
CID 4134401
6-bromo-5-[(heptan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 70214020
6-morpholin-4-yl-2-phenoxy-4-phenylpyridine-3-carbonitrile
CID 154367571
2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid
CID 58173501
3-morpholin-4-ylquinolin-2-amine
CID 67346064
1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol
CID 70217054

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-methyl-5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-4-ium-6-carbonitrile?
The IUPAC name of 7-amino-4-methyl-5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-4-ium-6-carbonitrile (CID 91300461) is 7-amino-4-methyl-5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-4-ium-6-carbonitrile.
What is the SMILES notation for 7-amino-4-methyl-5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-4-ium-6-carbonitrile?
The canonical SMILES for 7-amino-4-methyl-5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-4-ium-6-carbonitrile is C[n+]1c(N2CCOCC2)c(C#N)c(N)n2ncc(-c3cnc4ccccc4c3)c21.
What is the InChIKey of 7-amino-4-methyl-5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-4-ium-6-carbonitrile?
The InChIKey is JDBIWSFBXYTQDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19N7O/c1-26-20(27-6-8-29-9-7-27)16(11-22)19(23)28-21(26)17(13-25-28)15-10-14-4-2-3-5-18(14)24-12-15/h2-5,10,12-13,23H,6-9H2,1H3/p+1.
What are the key properties of 7-amino-4-methyl-5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-4-ium-6-carbonitrile?
7-amino-4-methyl-5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-4-ium-6-carbonitrile has a molecular weight of 386.44 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-methyl-5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-4-ium-6-carbonitrile is sourced from PubChem (CID 91300461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).