4-[[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C21H21ClN8O — CID 123334514

About 4-[[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-[[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 123334514) has the molecular formula C21H21ClN8O and a molecular weight of 436.91 g/mol. Its IUPAC name is 4-[[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 123334514
• Molecular Formula: C21H21ClN8O
• Molecular Weight: 436.91 g/mol
• Exact Mass: 436.15
• IUPAC Name: 4-[[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: CCCN(Cc1nn2ccc(Cl)c2c(=O)n1CC1CC1)c1ncnc2[nH]cc(C#N)c12
• InChI: InChI=1S/C21H21ClN8O/c1-2-6-28(20-17-14(8-23)9-24-19(17)25-12-26-20)11-16-27-30-7-5-15(22)18(30)21(31)29(16)10-13-3-4-13/h5,7,9,12-13H,2-4,6,10-11H2,1H3,(H,24,25,26)
• InChIKey: YVVFXHKMHZHREL-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 107.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.91
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 123334514) is 4-[[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CCCN(Cc1nn2ccc(Cl)c2c(=O)n1CC1CC1)c1ncnc2[nH]cc(C#N)c12.

What is the InChIKey of 4-[[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is YVVFXHKMHZHREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8O/c1-2-6-28(20-17-14(8-23)9-24-19(17)25-12-26-20)11-16-27-30-7-5-15(22)18(30)21(31)29(16)10-13-3-4-13/h5,7,9,12-13H,2-4,6,10-11H2,1H3,(H,24,25,26).

What are the key properties of 4-[[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

4-[[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 436.91 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 123334514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).