5-[6-[[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine

C27H35F3N8O2 — CID 146544497

IUPAC5-[6-[[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCc1c(CN2CCN(C3COC3)CC2(C)C)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12
InChIInChI=1S/C27H35F3N8O2/c1-17-18(13-37-5-4-36(16-26(37,2)3)19-14-40-15-19)10-22-25(35-6-8-39-9-7-35)33-24(34-38(17)22)20-12-32-23(31)11-21(20)27(28,29)30/h10-12,19H,4-9,13-16H2,1-3H3,(H2,31,32)
InChIKeyRDRNRFGQJSZRHA-UHFFFAOYSA-N
MW560.63 g/mol
LogP2.83
Rot. Bonds5

About 5-[6-[[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine

5-[6-[[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 146544497) has the molecular formula C27H35F3N8O2 and a molecular weight of 560.63 g/mol. Its IUPAC name is 5-[6-[[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[6-[[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID146544497
Molecular FormulaC27H35F3N8O2
Molecular Weight560.63 g/mol
Exact Mass560.28
IUPAC Name5-[6-[[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCc1c(CN2CCN(C3COC3)CC2(C)C)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12
InChIInChI=1S/C27H35F3N8O2/c1-17-18(13-37-5-4-36(16-26(37,2)3)19-14-40-15-19)10-22-25(35-6-8-39-9-7-35)33-24(34-38(17)22)20-12-32-23(31)11-21(20)27(28,29)30/h10-12,19H,4-9,13-16H2,1-3H3,(H2,31,32)
InChIKeyRDRNRFGQJSZRHA-UHFFFAOYSA-N
XLogP2.83
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[6-[[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[6-[[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 146544497) is 5-[6-[[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[6-[[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[6-[[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine is Cc1c(CN2CCN(C3COC3)CC2(C)C)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12.
What is the InChIKey of 5-[6-[[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is RDRNRFGQJSZRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N8O2/c1-17-18(13-37-5-4-36(16-26(37,2)3)19-14-40-15-19)10-22-25(35-6-8-39-9-7-35)33-24(34-38(17)22)20-12-32-23(31)11-21(20)27(28,29)30/h10-12,19H,4-9,13-16H2,1-3H3,(H2,31,32).
What are the key properties of 5-[6-[[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?
5-[6-[[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 560.63 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 146544497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).