3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione

C27H31ClN6O3 — CID 170961488

About 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione

3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione (PubChem CID 170961488) has the molecular formula C27H31ClN6O3 and a molecular weight of 523.04 g/mol. Its IUPAC name is 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione
• PubChem CID: 170961488
• Molecular Formula: C27H31ClN6O3
• Molecular Weight: 523.04 g/mol
• Exact Mass: 522.21
• IUPAC Name: 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione
• SMILES: Cc1cc(Cl)cc(-c2ncnn3cc(Cn4c(=O)ccn(C(C)C)c4=O)cc23)c1CC1CNC[C@H](C)O1
• InChI: InChI=1S/C27H31ClN6O3/c1-16(2)32-6-5-25(35)33(27(32)36)13-19-8-24-26(30-15-31-34(24)14-19)23-9-20(28)7-17(3)22(23)10-21-12-29-11-18(4)37-21/h5-9,14-16,18,21,29H,10-13H2,1-4H3/t18-,21?/m0/s1
• InChIKey: NPHKTKSPGHUGQG-YMXDCFFPSA-N
• XLogP: 3.23
• TPSA: 95.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.04
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione?

The IUPAC name of 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione (CID 170961488) is 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione.

What is the SMILES notation for 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione?

The canonical SMILES for 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione is Cc1cc(Cl)cc(-c2ncnn3cc(Cn4c(=O)ccn(C(C)C)c4=O)cc23)c1CC1CNC[C@H](C)O1.

What is the InChIKey of 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione?

The InChIKey is NPHKTKSPGHUGQG-YMXDCFFPSA-N. The full InChI is InChI=1S/C27H31ClN6O3/c1-16(2)32-6-5-25(35)33(27(32)36)13-19-8-24-26(30-15-31-34(24)14-19)23-9-20(28)7-17(3)22(23)10-21-12-29-11-18(4)37-21/h5-9,14-16,18,21,29H,10-13H2,1-4H3/t18-,21?/m0/s1.

What are the key properties of 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione?

3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 523.04 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 170961488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).