6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine

C23H29FN6O — CID 171990994

IUPAC6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine
SMILESCOc1ccc(F)c2c1cc(C)n2CCNc1cc(C2CCC3CNNC3C2)ncn1
InChIInChI=1S/C23H29FN6O/c1-14-9-17-21(31-2)6-5-18(24)23(17)30(14)8-7-25-22-11-19(26-13-27-22)15-3-4-16-12-28-29-20(16)10-15/h5-6,9,11,13,15-16,20,28-29H,3-4,7-8,10,12H2,1-2H3,(H,25,26,27)
InChIKeyHXLXQGZGEHICHY-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.36
Rot. Bonds6

About 6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine

6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine (PubChem CID 171990994) has the molecular formula C23H29FN6O and a molecular weight of 424.52 g/mol. Its IUPAC name is 6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine
PubChem CID171990994
Molecular FormulaC23H29FN6O
Molecular Weight424.52 g/mol
Exact Mass424.24
IUPAC Name6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine
SMILESCOc1ccc(F)c2c1cc(C)n2CCNc1cc(C2CCC3CNNC3C2)ncn1
InChIInChI=1S/C23H29FN6O/c1-14-9-17-21(31-2)6-5-18(24)23(17)30(14)8-7-25-22-11-19(26-13-27-22)15-3-4-16-12-28-29-20(16)10-15/h5-6,9,11,13,15-16,20,28-29H,3-4,7-8,10,12H2,1-2H3,(H,25,26,27)
InChIKeyHXLXQGZGEHICHY-UHFFFAOYSA-N
XLogP3.36
TPSA76.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine with MolForge

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Related Compounds

9-methoxy-4-(piperidin-1-yl)-5H-pyrimido[5,4-b]indole
CID 663380
9-methoxy-4-(3-methylpiperidin-1-yl)-5H-pyrimido[5,4-b]indole
CID 663629
9-methoxy-4-(4-methylpiperidin-1-yl)-5H-pyrimido[5,4-b]indole
CID 663797
7-methoxy-N-[(4-methoxyphenyl)methyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 907638
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-7-methoxy-5H-pyrimido[5,4-b]indole
CID 11327691
2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-4-amine
CID 46865566
4-(4-methoxy-1H-indol-3-yl)pyrimidin-2-amine
CID 53381002
6-(1H-indazol-6-yl)-N-(3-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 59473155
US10457677, Example 6
CID 154584268
US10457677, Example 7
CID 154584269
US10457677, Example 20
CID 154584273
US10457677, Example 65
CID 154584276

Frequently Asked Questions

What is the IUPAC name of 6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine (CID 171990994) is 6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine is COc1ccc(F)c2c1cc(C)n2CCNc1cc(C2CCC3CNNC3C2)ncn1.
What is the InChIKey of 6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
The InChIKey is HXLXQGZGEHICHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O/c1-14-9-17-21(31-2)6-5-18(24)23(17)30(14)8-7-25-22-11-19(26-13-27-22)15-3-4-16-12-28-29-20(16)10-15/h5-6,9,11,13,15-16,20,28-29H,3-4,7-8,10,12H2,1-2H3,(H,25,26,27).
What are the key properties of 6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine has a molecular weight of 424.52 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 171990994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).