6-[5-amino-3-[1-[6-(5-amino-3-propan-2-ylpyrazol-1-yl)-2-fluoro-3-pyridinyl]propan-2-yl]pyrazol-1-yl]-3-[2-[5-amino-1-(6-morpholin-4-yl-2-pyridinyl)pyrazol-3-yl]propyl]-N,N-dimethylpyridin-2-amine

C39H49FN14O — CID 129023781

IUPAC6-[5-amino-3-[1-[6-(5-amino-3-propan-2-ylpyrazol-1-yl)-2-fluoro-3-pyridinyl]propan-2-yl]pyrazol-1-yl]-3-[2-[5-amino-1-(6-morpholin-4-yl-2-pyridinyl)pyrazol-3-yl]propyl]-N,N-dimethylpyridin-2-amine
SMILESCC(C)c1cc(N)n(-c2ccc(CC(C)c3cc(N)n(-c4ccc(CC(C)c5cc(N)n(-c6cccc(N7CCOCC7)n6)n5)c(N(C)C)n4)n3)c(F)n2)n1
InChIInChI=1S/C39H49FN14O/c1-23(2)28-20-31(41)53(47-28)36-12-10-26(38(40)45-36)18-24(3)29-21-33(43)54(49-29)37-13-11-27(39(46-37)50(5)6)19-25(4)30-22-32(42)52(48-30)35-9-7-8-34(44-35)51-14-16-55-17-15-51/h7-13,20-25H,14-19,41-43H2,1-6H3
InChIKeyAGJSITSNJBCYBG-UHFFFAOYSA-N
MW748.92 g/mol
LogP5.03
Rot. Bonds12

About 6-[5-amino-3-[1-[6-(5-amino-3-propan-2-ylpyrazol-1-yl)-2-fluoro-3-pyridinyl]propan-2-yl]pyrazol-1-yl]-3-[2-[5-amino-1-(6-morpholin-4-yl-2-pyridinyl)pyrazol-3-yl]propyl]-N,N-dimethylpyridin-2-amine

6-[5-amino-3-[1-[6-(5-amino-3-propan-2-ylpyrazol-1-yl)-2-fluoro-3-pyridinyl]propan-2-yl]pyrazol-1-yl]-3-[2-[5-amino-1-(6-morpholin-4-yl-2-pyridinyl)pyrazol-3-yl]propyl]-N,N-dimethylpyridin-2-amine (PubChem CID 129023781) has the molecular formula C39H49FN14O and a molecular weight of 748.92 g/mol. Its IUPAC name is 6-[5-amino-3-[1-[6-(5-amino-3-propan-2-ylpyrazol-1-yl)-2-fluoro-3-pyridinyl]propan-2-yl]pyrazol-1-yl]-3-[2-[5-amino-1-(6-morpholin-4-yl-2-pyridinyl)pyrazol-3-yl]propyl]-N,N-dimethylpyridin-2-amine.

Molecular Properties

Compound Name6-[5-amino-3-[1-[6-(5-amino-3-propan-2-ylpyrazol-1-yl)-2-fluoro-3-pyridinyl]propan-2-yl]pyrazol-1-yl]-3-[2-[5-amino-1-(6-morpholin-4-yl-2-pyridinyl)pyrazol-3-yl]propyl]-N,N-dimethylpyridin-2-amine
PubChem CID129023781
Molecular FormulaC39H49FN14O
Molecular Weight748.92 g/mol
Exact Mass748.42
IUPAC Name6-[5-amino-3-[1-[6-(5-amino-3-propan-2-ylpyrazol-1-yl)-2-fluoro-3-pyridinyl]propan-2-yl]pyrazol-1-yl]-3-[2-[5-amino-1-(6-morpholin-4-yl-2-pyridinyl)pyrazol-3-yl]propyl]-N,N-dimethylpyridin-2-amine
SMILESCC(C)c1cc(N)n(-c2ccc(CC(C)c3cc(N)n(-c4ccc(CC(C)c5cc(N)n(-c6cccc(N7CCOCC7)n6)n5)c(N(C)C)n4)n3)c(F)n2)n1
InChIInChI=1S/C39H49FN14O/c1-23(2)28-20-31(41)53(47-28)36-12-10-26(38(40)45-36)18-24(3)29-21-33(43)54(49-29)37-13-11-27(39(46-37)50(5)6)19-25(4)30-22-32(42)52(48-30)35-9-7-8-34(44-35)51-14-16-55-17-15-51/h7-13,20-25H,14-19,41-43H2,1-6H3
InChIKeyAGJSITSNJBCYBG-UHFFFAOYSA-N
XLogP5.03
TPSA185.90 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.92
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-[5-amino-3-[1-[6-(5-amino-3-propan-2-ylpyrazol-1-yl)-2-fluoro-3-pyridinyl]propan-2-yl]pyrazol-1-yl]-3-[2-[5-amino-1-(6-morpholin-4-yl-2-pyridinyl)pyrazol-3-yl]propyl]-N,N-dimethylpyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-3-[1-[6-(5-amino-3-propan-2-ylpyrazol-1-yl)-2-fluoro-3-pyridinyl]propan-2-yl]pyrazol-1-yl]-3-[2-[5-amino-1-(6-morpholin-4-yl-2-pyridinyl)pyrazol-3-yl]propyl]-N,N-dimethylpyridin-2-amine?
The IUPAC name of 6-[5-amino-3-[1-[6-(5-amino-3-propan-2-ylpyrazol-1-yl)-2-fluoro-3-pyridinyl]propan-2-yl]pyrazol-1-yl]-3-[2-[5-amino-1-(6-morpholin-4-yl-2-pyridinyl)pyrazol-3-yl]propyl]-N,N-dimethylpyridin-2-amine (CID 129023781) is 6-[5-amino-3-[1-[6-(5-amino-3-propan-2-ylpyrazol-1-yl)-2-fluoro-3-pyridinyl]propan-2-yl]pyrazol-1-yl]-3-[2-[5-amino-1-(6-morpholin-4-yl-2-pyridinyl)pyrazol-3-yl]propyl]-N,N-dimethylpyridin-2-amine.
What is the SMILES notation for 6-[5-amino-3-[1-[6-(5-amino-3-propan-2-ylpyrazol-1-yl)-2-fluoro-3-pyridinyl]propan-2-yl]pyrazol-1-yl]-3-[2-[5-amino-1-(6-morpholin-4-yl-2-pyridinyl)pyrazol-3-yl]propyl]-N,N-dimethylpyridin-2-amine?
The canonical SMILES for 6-[5-amino-3-[1-[6-(5-amino-3-propan-2-ylpyrazol-1-yl)-2-fluoro-3-pyridinyl]propan-2-yl]pyrazol-1-yl]-3-[2-[5-amino-1-(6-morpholin-4-yl-2-pyridinyl)pyrazol-3-yl]propyl]-N,N-dimethylpyridin-2-amine is CC(C)c1cc(N)n(-c2ccc(CC(C)c3cc(N)n(-c4ccc(CC(C)c5cc(N)n(-c6cccc(N7CCOCC7)n6)n5)c(N(C)C)n4)n3)c(F)n2)n1.
What is the InChIKey of 6-[5-amino-3-[1-[6-(5-amino-3-propan-2-ylpyrazol-1-yl)-2-fluoro-3-pyridinyl]propan-2-yl]pyrazol-1-yl]-3-[2-[5-amino-1-(6-morpholin-4-yl-2-pyridinyl)pyrazol-3-yl]propyl]-N,N-dimethylpyridin-2-amine?
The InChIKey is AGJSITSNJBCYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49FN14O/c1-23(2)28-20-31(41)53(47-28)36-12-10-26(38(40)45-36)18-24(3)29-21-33(43)54(49-29)37-13-11-27(39(46-37)50(5)6)19-25(4)30-22-32(42)52(48-30)35-9-7-8-34(44-35)51-14-16-55-17-15-51/h7-13,20-25H,14-19,41-43H2,1-6H3.
What are the key properties of 6-[5-amino-3-[1-[6-(5-amino-3-propan-2-ylpyrazol-1-yl)-2-fluoro-3-pyridinyl]propan-2-yl]pyrazol-1-yl]-3-[2-[5-amino-1-(6-morpholin-4-yl-2-pyridinyl)pyrazol-3-yl]propyl]-N,N-dimethylpyridin-2-amine?
6-[5-amino-3-[1-[6-(5-amino-3-propan-2-ylpyrazol-1-yl)-2-fluoro-3-pyridinyl]propan-2-yl]pyrazol-1-yl]-3-[2-[5-amino-1-(6-morpholin-4-yl-2-pyridinyl)pyrazol-3-yl]propyl]-N,N-dimethylpyridin-2-amine has a molecular weight of 748.92 g/mol, XLogP of 5.03, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-amino-3-[1-[6-(5-amino-3-propan-2-ylpyrazol-1-yl)-2-fluoro-3-pyridinyl]propan-2-yl]pyrazol-1-yl]-3-[2-[5-amino-1-(6-morpholin-4-yl-2-pyridinyl)pyrazol-3-yl]propyl]-N,N-dimethylpyridin-2-amine is sourced from PubChem (CID 129023781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).