4-amino-6-[[(1S)-1-[5-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C24H27N11 — CID 90345150

About 4-amino-6-[[(1S)-1-[5-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[5-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 90345150) has the molecular formula C24H27N11 and a molecular weight of 469.56 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[5-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-6-[[(1S)-1-[5-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 90345150
• Molecular Formula: C24H27N11
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.25
• IUPAC Name: 4-amino-6-[[(1S)-1-[5-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
• SMILES: Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3C#N)nc(-c3ccnc(N4CCN(C)CC4)c3)c12
• InChI: InChI=1S/C24H27N11/c1-15-5-7-35-21(15)20(17-4-6-27-19(12-17)34-10-8-33(3)9-11-34)31-23(32-35)16(2)30-24-18(13-25)22(26)28-14-29-24/h4-7,12,14,16H,8-11H2,1-3H3,(H3,26,28,29,30)/t16-/m0/s1
• InChIKey: RGMFLZPZNLDNLB-INIZCTEOSA-N
• XLogP: 2.27
• TPSA: 137.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[5-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-amino-6-[[(1S)-1-[5-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 90345150) is 4-amino-6-[[(1S)-1-[5-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-amino-6-[[(1S)-1-[5-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-amino-6-[[(1S)-1-[5-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3C#N)nc(-c3ccnc(N4CCN(C)CC4)c3)c12.

What is the InChIKey of 4-amino-6-[[(1S)-1-[5-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is RGMFLZPZNLDNLB-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27N11/c1-15-5-7-35-21(15)20(17-4-6-27-19(12-17)34-10-8-33(3)9-11-34)31-23(32-35)16(2)30-24-18(13-25)22(26)28-14-29-24/h4-7,12,14,16H,8-11H2,1-3H3,(H3,26,28,29,30)/t16-/m0/s1.

What are the key properties of 4-amino-6-[[(1S)-1-[5-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?

4-amino-6-[[(1S)-1-[5-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 469.56 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[[(1S)-1-[5-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90345150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).