2-[(2S)-4-[5-(aminomethyl)-3-[[7-(aminomethyl)-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-chlorophenyl]morpholin-2-yl]propan-2-ol

About 2-[(2S)-4-[5-(aminomethyl)-3-[[7-(aminomethyl)-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-chlorophenyl]morpholin-2-yl]propan-2-ol

2-[(2S)-4-[5-(aminomethyl)-3-[[7-(aminomethyl)-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-chlorophenyl]morpholin-2-yl]propan-2-ol (PubChem CID 121289526) has the molecular formula C23H32ClN9O2 and a molecular weight of 502.02 g/mol. Its IUPAC name is 2-[(2S)-4-[5-(aminomethyl)-3-[[7-(aminomethyl)-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-chlorophenyl]morpholin-2-yl]propan-2-ol.

Molecular Properties

Compound Name	2-[(2S)-4-[5-(aminomethyl)-3-[[7-(aminomethyl)-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-chlorophenyl]morpholin-2-yl]propan-2-ol
PubChem CID	121289526
Molecular Formula	C23H32ClN9O2
Molecular Weight	502.02 g/mol
Exact Mass	501.24
IUPAC Name	2-[(2S)-4-[5-(aminomethyl)-3-[[7-(aminomethyl)-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-chlorophenyl]morpholin-2-yl]propan-2-ol
SMILES	CC(C)(O)[C@@H]1CN(c2cc(CN)cc(Nc3nc(NC4CC4)c4ncc(CN)n4n3)c2Cl)CCO1
InChI	InChI=1S/C23H32ClN9O2/c1-23(2,34)18-12-32(5-6-35-18)17-8-13(9-25)7-16(19(17)24)29-22-30-20(28-14-3-4-14)21-27-11-15(10-26)33(21)31-22/h7-8,11,14,18,34H,3-6,9-10,12,25-26H2,1-2H3,(H2,28,29,30,31)/t18-/m0/s1
InChIKey	BBMSOXFNYSXTCF-SFHVURJKSA-N
XLogP	1.99
TPSA	151.88 Å²
H-Bond Donors	5
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[5-(aminomethyl)-3-[[7-(aminomethyl)-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-chlorophenyl]morpholin-2-yl]propan-2-ol?

The IUPAC name of 2-[(2S)-4-[5-(aminomethyl)-3-[[7-(aminomethyl)-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-chlorophenyl]morpholin-2-yl]propan-2-ol (CID 121289526) is 2-[(2S)-4-[5-(aminomethyl)-3-[[7-(aminomethyl)-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-chlorophenyl]morpholin-2-yl]propan-2-ol.

What is the SMILES notation for 2-[(2S)-4-[5-(aminomethyl)-3-[[7-(aminomethyl)-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-chlorophenyl]morpholin-2-yl]propan-2-ol?

The canonical SMILES for 2-[(2S)-4-[5-(aminomethyl)-3-[[7-(aminomethyl)-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-chlorophenyl]morpholin-2-yl]propan-2-ol is CC(C)(O)[C@@H]1CN(c2cc(CN)cc(Nc3nc(NC4CC4)c4ncc(CN)n4n3)c2Cl)CCO1.

What is the InChIKey of 2-[(2S)-4-[5-(aminomethyl)-3-[[7-(aminomethyl)-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-chlorophenyl]morpholin-2-yl]propan-2-ol?

The InChIKey is BBMSOXFNYSXTCF-SFHVURJKSA-N. The full InChI is InChI=1S/C23H32ClN9O2/c1-23(2,34)18-12-32(5-6-35-18)17-8-13(9-25)7-16(19(17)24)29-22-30-20(28-14-3-4-14)21-27-11-15(10-26)33(21)31-22/h7-8,11,14,18,34H,3-6,9-10,12,25-26H2,1-2H3,(H2,28,29,30,31)/t18-/m0/s1.

What are the key properties of 2-[(2S)-4-[5-(aminomethyl)-3-[[7-(aminomethyl)-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-chlorophenyl]morpholin-2-yl]propan-2-ol?

2-[(2S)-4-[5-(aminomethyl)-3-[[7-(aminomethyl)-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-chlorophenyl]morpholin-2-yl]propan-2-ol has a molecular weight of 502.02 g/mol, XLogP of 1.99, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[5-(aminomethyl)-3-[[7-(aminomethyl)-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-chlorophenyl]morpholin-2-yl]propan-2-ol is sourced from PubChem (CID 121289526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).