ethane;4-(3-fluoro-5-methylphenyl)-N-[(6S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[5.2.0]nonan-6-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;molecular hydrogen

C27H39FN8 — CID 163396243

About ethane;4-(3-fluoro-5-methylphenyl)-N-[(6S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[5.2.0]nonan-6-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;molecular hydrogen

ethane;4-(3-fluoro-5-methylphenyl)-N-[(6S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[5.2.0]nonan-6-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;molecular hydrogen (PubChem CID 163396243) has the molecular formula C27H39FN8 and a molecular weight of 494.66 g/mol. Its IUPAC name is ethane;4-(3-fluoro-5-methylphenyl)-N-[(6S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[5.2.0]nonan-6-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;molecular hydrogen.

Molecular Properties

• Compound Name: ethane;4-(3-fluoro-5-methylphenyl)-N-[(6S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[5.2.0]nonan-6-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;molecular hydrogen
• PubChem CID: 163396243
• Molecular Formula: C27H39FN8
• Molecular Weight: 494.66 g/mol
• Exact Mass: 494.33
• IUPAC Name: ethane;4-(3-fluoro-5-methylphenyl)-N-[(6S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[5.2.0]nonan-6-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;molecular hydrogen
• SMILES: CC.Cc1cc(F)cc(N2CCCn3nc(N[C@H]4CCN(c5cc(C)ncn5)CC5CCC54)nc32)c1.[H][H]
• InChI: InChI=1S/C25H31FN8.C2H6.H2/c1-16-10-19(26)13-20(11-16)33-7-3-8-34-25(33)30-24(31-34)29-22-6-9-32(14-18-4-5-21(18)22)23-12-17(2)27-15-28-23;1-2;/h10-13,15,18,21-22H,3-9,14H2,1-2H3,(H,29,31);1-2H3;1H/t18?,21?,22-;;/m0../s1
• InChIKey: ZHMPMRMZIUFPAM-FSDLDIEXSA-N
• XLogP: 5.36
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.66
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;4-(3-fluoro-5-methylphenyl)-N-[(6S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[5.2.0]nonan-6-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;molecular hydrogen?

The IUPAC name of ethane;4-(3-fluoro-5-methylphenyl)-N-[(6S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[5.2.0]nonan-6-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;molecular hydrogen (CID 163396243) is ethane;4-(3-fluoro-5-methylphenyl)-N-[(6S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[5.2.0]nonan-6-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;molecular hydrogen.

What is the SMILES notation for ethane;4-(3-fluoro-5-methylphenyl)-N-[(6S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[5.2.0]nonan-6-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;molecular hydrogen?

The canonical SMILES for ethane;4-(3-fluoro-5-methylphenyl)-N-[(6S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[5.2.0]nonan-6-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;molecular hydrogen is CC.Cc1cc(F)cc(N2CCCn3nc(N[C@H]4CCN(c5cc(C)ncn5)CC5CCC54)nc32)c1.[H][H].

What is the InChIKey of ethane;4-(3-fluoro-5-methylphenyl)-N-[(6S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[5.2.0]nonan-6-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;molecular hydrogen?

The InChIKey is ZHMPMRMZIUFPAM-FSDLDIEXSA-N. The full InChI is InChI=1S/C25H31FN8.C2H6.H2/c1-16-10-19(26)13-20(11-16)33-7-3-8-34-25(33)30-24(31-34)29-22-6-9-32(14-18-4-5-21(18)22)23-12-17(2)27-15-28-23;1-2;/h10-13,15,18,21-22H,3-9,14H2,1-2H3,(H,29,31);1-2H3;1H/t18?,21?,22-;;/m0../s1.

What are the key properties of ethane;4-(3-fluoro-5-methylphenyl)-N-[(6S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[5.2.0]nonan-6-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;molecular hydrogen?

ethane;4-(3-fluoro-5-methylphenyl)-N-[(6S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[5.2.0]nonan-6-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;molecular hydrogen has a molecular weight of 494.66 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-(3-fluoro-5-methylphenyl)-N-[(6S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[5.2.0]nonan-6-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;molecular hydrogen is sourced from PubChem (CID 163396243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).