6-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2,3a,4,5,6,7,7a-octahydroindazol-3-one

C23H27FN6O2 — CID 171991042

IUPAC6-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2,3a,4,5,6,7,7a-octahydroindazol-3-one
SMILESCOc1ccc(F)c2c1cc(C)n2CCNc1cc(C2CCC3C(=O)NNC3C2)ncn1
InChIInChI=1S/C23H27FN6O2/c1-13-9-16-20(32-2)6-5-17(24)22(16)30(13)8-7-25-21-11-18(26-12-27-21)14-3-4-15-19(10-14)28-29-23(15)31/h5-6,9,11-12,14-15,19,28H,3-4,7-8,10H2,1-2H3,(H,29,31)(H,25,26,27)
InChIKeyOEJLAFWXLPROMT-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.89
Rot. Bonds6

About 6-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2,3a,4,5,6,7,7a-octahydroindazol-3-one

6-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2,3a,4,5,6,7,7a-octahydroindazol-3-one (PubChem CID 171991042) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 6-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2,3a,4,5,6,7,7a-octahydroindazol-3-one.

Molecular Properties

Compound Name6-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2,3a,4,5,6,7,7a-octahydroindazol-3-one
PubChem CID171991042
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name6-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2,3a,4,5,6,7,7a-octahydroindazol-3-one
SMILESCOc1ccc(F)c2c1cc(C)n2CCNc1cc(C2CCC3C(=O)NNC3C2)ncn1
InChIInChI=1S/C23H27FN6O2/c1-13-9-16-20(32-2)6-5-17(24)22(16)30(13)8-7-25-21-11-18(26-12-27-21)14-3-4-15-19(10-14)28-29-23(15)31/h5-6,9,11-12,14-15,19,28H,3-4,7-8,10H2,1-2H3,(H,29,31)(H,25,26,27)
InChIKeyOEJLAFWXLPROMT-UHFFFAOYSA-N
XLogP2.89
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2,3a,4,5,6,7,7a-octahydroindazol-3-one with MolForge

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Related Compounds

N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[5-(tetrazolidin-5-yl)thiophen-2-yl]pyrimidin-4-amine
CID 171991048
2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 156759917
N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1H-indol-5-yl)pyrimidin-4-amine
CID 135333256
N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1-methylindazol-6-yl)pyrimidin-4-amine
CID 135333474
N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-quinolin-6-ylpyrimidin-4-amine
CID 135333261
N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
CID 156760079
1-[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]ethanone
CID 135333170
3-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazolidin-5-one
CID 171991062
6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-methylpyrimidine-4-carboxylic acid
CID 145311600
2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzenesulfonamide
CID 156760065
4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)benzoic acid
CID 135333504
2-[2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid
CID 156759866

Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2,3a,4,5,6,7,7a-octahydroindazol-3-one?
The IUPAC name of 6-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2,3a,4,5,6,7,7a-octahydroindazol-3-one (CID 171991042) is 6-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2,3a,4,5,6,7,7a-octahydroindazol-3-one.
What is the SMILES notation for 6-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2,3a,4,5,6,7,7a-octahydroindazol-3-one?
The canonical SMILES for 6-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2,3a,4,5,6,7,7a-octahydroindazol-3-one is COc1ccc(F)c2c1cc(C)n2CCNc1cc(C2CCC3C(=O)NNC3C2)ncn1.
What is the InChIKey of 6-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2,3a,4,5,6,7,7a-octahydroindazol-3-one?
The InChIKey is OEJLAFWXLPROMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-13-9-16-20(32-2)6-5-17(24)22(16)30(13)8-7-25-21-11-18(26-12-27-21)14-3-4-15-19(10-14)28-29-23(15)31/h5-6,9,11-12,14-15,19,28H,3-4,7-8,10H2,1-2H3,(H,29,31)(H,25,26,27).
What are the key properties of 6-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2,3a,4,5,6,7,7a-octahydroindazol-3-one?
6-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2,3a,4,5,6,7,7a-octahydroindazol-3-one has a molecular weight of 438.51 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2,3a,4,5,6,7,7a-octahydroindazol-3-one is sourced from PubChem (CID 171991042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).