5-[7-methyl-4-morpholin-4-yl-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine

C27H35F3N8O2 — CID 146544698

IUPAC5-[7-methyl-4-morpholin-4-yl-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCc1c(CN2CCC(N3CCOCC3)CC2)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12
InChIInChI=1S/C27H35F3N8O2/c1-18-19(17-35-4-2-20(3-5-35)36-6-10-39-11-7-36)14-23-26(37-8-12-40-13-9-37)33-25(34-38(18)23)21-16-32-24(31)15-22(21)27(28,29)30/h14-16,20H,2-13,17H2,1H3,(H2,31,32)
InChIKeyACPZLOKRANSICV-UHFFFAOYSA-N
MW560.63 g/mol
LogP2.83
Rot. Bonds5

About 5-[7-methyl-4-morpholin-4-yl-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine

5-[7-methyl-4-morpholin-4-yl-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 146544698) has the molecular formula C27H35F3N8O2 and a molecular weight of 560.63 g/mol. Its IUPAC name is 5-[7-methyl-4-morpholin-4-yl-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[7-methyl-4-morpholin-4-yl-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID146544698
Molecular FormulaC27H35F3N8O2
Molecular Weight560.63 g/mol
Exact Mass560.28
IUPAC Name5-[7-methyl-4-morpholin-4-yl-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCc1c(CN2CCC(N3CCOCC3)CC2)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12
InChIInChI=1S/C27H35F3N8O2/c1-18-19(17-35-4-2-20(3-5-35)36-6-10-39-11-7-36)14-23-26(37-8-12-40-13-9-37)33-25(34-38(18)23)21-16-32-24(31)15-22(21)27(28,29)30/h14-16,20H,2-13,17H2,1H3,(H2,31,32)
InChIKeyACPZLOKRANSICV-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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-methyl-4-morpholin-4-yl-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[7-methyl-4-morpholin-4-yl-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 146544698) is 5-[7-methyl-4-morpholin-4-yl-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[7-methyl-4-morpholin-4-yl-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[7-methyl-4-morpholin-4-yl-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine is Cc1c(CN2CCC(N3CCOCC3)CC2)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12.
What is the InChIKey of 5-[7-methyl-4-morpholin-4-yl-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is ACPZLOKRANSICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N8O2/c1-18-19(17-35-4-2-20(3-5-35)36-6-10-39-11-7-36)14-23-26(37-8-12-40-13-9-37)33-25(34-38(18)23)21-16-32-24(31)15-22(21)27(28,29)30/h14-16,20H,2-13,17H2,1H3,(H2,31,32).
What are the key properties of 5-[7-methyl-4-morpholin-4-yl-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?
5-[7-methyl-4-morpholin-4-yl-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrrolo[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-[7-methyl-4-morpholin-4-yl-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 146544698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).