8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine

C25H35FN6O — CID 166673469

About 8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine

8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine (PubChem CID 166673469) has the molecular formula C25H35FN6O and a molecular weight of 454.59 g/mol. Its IUPAC name is 8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine.

Molecular Properties

• Compound Name: 8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine
• PubChem CID: 166673469
• Molecular Formula: C25H35FN6O
• Molecular Weight: 454.59 g/mol
• Exact Mass: 454.29
• IUPAC Name: 8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine
• SMILES: Cc1c(F)cccc1N1CCCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCNCC2)C1
• InChI: InChI=1S/C25H35FN6O/c1-18-21(26)8-3-9-23(18)32-13-5-7-20-22(16-32)28-25(33-17-19-6-4-12-30(19)2)29-24(20)31-14-10-27-11-15-31/h3,8-9,19,27H,4-7,10-17H2,1-2H3/t19-/m0/s1
• InChIKey: SBKAHHNXEJFXRB-IBGZPJMESA-N
• XLogP: 2.76
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.59
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine?

The IUPAC name of 8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine (CID 166673469) is 8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine.

What is the SMILES notation for 8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine?

The canonical SMILES for 8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine is Cc1c(F)cccc1N1CCCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCNCC2)C1.

What is the InChIKey of 8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine?

The InChIKey is SBKAHHNXEJFXRB-IBGZPJMESA-N. The full InChI is InChI=1S/C25H35FN6O/c1-18-21(26)8-3-9-23(18)32-13-5-7-20-22(16-32)28-25(33-17-19-6-4-12-30(19)2)29-24(20)31-14-10-27-11-15-31/h3,8-9,19,27H,4-7,10-17H2,1-2H3/t19-/m0/s1.

What are the key properties of 8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine?

8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine has a molecular weight of 454.59 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine is sourced from PubChem (CID 166673469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).