4-[[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]amino]-2-ethylpiperidine-1-carboxylic acid

C29H34ClN11O2 — CID 130364310

IUPAC4-[[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]amino]-2-ethylpiperidine-1-carboxylic acid
SMILESCCC1CC(NC2CCN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)CCN1C(=O)O
InChIInChI=1S/C29H34ClN11O2/c1-2-21-13-20(7-10-40(21)29(42)43)34-19-5-8-39(9-6-19)24-12-17(14-31)11-23(25(24)30)36-28-37-26(35-18-3-4-18)27-33-16-22(15-32)41(27)38-28/h11-12,16,18-21,34H,2-10,13H2,1H3,(H,42,43)(H2,35,36,37,38)
InChIKeyKSFODSMODRDPNN-UHFFFAOYSA-N
MW604.12 g/mol
LogP4.32
Rot. Bonds8

About 4-[[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]amino]-2-ethylpiperidine-1-carboxylic acid

4-[[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]amino]-2-ethylpiperidine-1-carboxylic acid (PubChem CID 130364310) has the molecular formula C29H34ClN11O2 and a molecular weight of 604.12 g/mol. Its IUPAC name is 4-[[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]amino]-2-ethylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]amino]-2-ethylpiperidine-1-carboxylic acid
PubChem CID130364310
Molecular FormulaC29H34ClN11O2
Molecular Weight604.12 g/mol
Exact Mass603.26
IUPAC Name4-[[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]amino]-2-ethylpiperidine-1-carboxylic acid
SMILESCCC1CC(NC2CCN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)CCN1C(=O)O
InChIInChI=1S/C29H34ClN11O2/c1-2-21-13-20(7-10-40(21)29(42)43)34-19-5-8-39(9-6-19)24-12-17(14-31)11-23(25(24)30)36-28-37-26(35-18-3-4-18)27-33-16-22(15-32)41(27)38-28/h11-12,16,18-21,34H,2-10,13H2,1H3,(H,42,43)(H2,35,36,37,38)
InChIKeyKSFODSMODRDPNN-UHFFFAOYSA-N
XLogP4.32
TPSA170.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.12
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]amino]-2-ethylpiperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]amino]-2-ethylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]amino]-2-ethylpiperidine-1-carboxylic acid (CID 130364310) is 4-[[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]amino]-2-ethylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]amino]-2-ethylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]amino]-2-ethylpiperidine-1-carboxylic acid is CCC1CC(NC2CCN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)CCN1C(=O)O.
What is the InChIKey of 4-[[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]amino]-2-ethylpiperidine-1-carboxylic acid?
The InChIKey is KSFODSMODRDPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN11O2/c1-2-21-13-20(7-10-40(21)29(42)43)34-19-5-8-39(9-6-19)24-12-17(14-31)11-23(25(24)30)36-28-37-26(35-18-3-4-18)27-33-16-22(15-32)41(27)38-28/h11-12,16,18-21,34H,2-10,13H2,1H3,(H,42,43)(H2,35,36,37,38).
What are the key properties of 4-[[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]amino]-2-ethylpiperidine-1-carboxylic acid?
4-[[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]amino]-2-ethylpiperidine-1-carboxylic acid has a molecular weight of 604.12 g/mol, XLogP of 4.32, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]amino]-2-ethylpiperidine-1-carboxylic acid is sourced from PubChem (CID 130364310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).