4-[5-bromo-2-[[(2S)-butan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylic acid;1-[5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-3-methylbutan-1-one;methyl 5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate

C101H133BrN20O13 — CID 158807739

About 4-[5-bromo-2-[[(2S)-butan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylic acid;1-[5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-3-methylbutan-1-one;methyl 5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate

4-[5-bromo-2-[[(2S)-butan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylic acid;1-[5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-3-methylbutan-1-one;methyl 5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate (PubChem CID 158807739) has the molecular formula C101H133BrN20O13 and a molecular weight of 1915.21 g/mol. Its IUPAC name is 4-[5-bromo-2-[[(2S)-butan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylic acid;1-[5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-3-methylbutan-1-one;methyl 5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 4-[5-bromo-2-[[(2S)-butan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylic acid;1-[5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-3-methylbutan-1-one;methyl 5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate
• PubChem CID: 158807739
• Molecular Formula: C101H133BrN20O13
• Molecular Weight: 1915.21 g/mol
• Exact Mass: 1912.95
• IUPAC Name: 4-[5-bromo-2-[[(2S)-butan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylic acid;1-[5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-3-methylbutan-1-one;methyl 5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate
• SMILES: CC[C@H](C)Nc1ncc2c(-c3ccc(C(=O)CC(C)C)nc3)cc(C3CCC(O)CC3)n2n1.CC[C@H](C)Nc1ncc2c(-c3ccc(C(=O)O)nc3)cc(C3CCC(O)CC3)n2n1.CC[C@H](C)Nc1ncc2c(-c3ccc(C(=O)OC)nc3)cc(C3CCC(O)CC3)n2n1.CC[C@H](C)Nc1ncc2c(Br)cc(C3CCC(O)CC3)n2n1.COC(=O)c1ccc(C2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C26H35N5O2.C23H29N5O3.C22H27N5O3.C16H23BrN4O.C14H19NO4/c1-5-17(4)29-26-28-15-24-21(19-8-11-22(27-14-19)25(33)12-16(2)3)13-23(31(24)30-26)18-6-9-20(32)10-7-18;1-4-14(2)26-23-25-13-21-18(16-7-10-19(24-12-16)22(30)31-3)11-20(28(21)27-23)15-5-8-17(29)9-6-15;1-3-13(2)25-22-24-12-20-17(15-6-9-18(21(29)30)23-11-15)10-19(27(20)26-22)14-4-7-16(28)8-5-14;1-3-10(2)19-16-18-9-15-13(17)8-14(21(15)20-16)11-4-6-12(22)7-5-11;1-13(2)14(3,4)19-12(18-13)9-6-7-10(15-8-9)11(16)17-5/h8,11,13-18,20,32H,5-7,9-10,12H2,1-4H3,(H,29,30);7,10-15,17,29H,4-6,8-9H2,1-3H3,(H,26,27);6,9-14,16,28H,3-5,7-8H2,1-2H3,(H,25,26)(H,29,30);8-12,22H,3-7H2,1-2H3,(H,19,20);6-8,12H,1-5H3/t17-,18?,20?;14-,15?,17?;13-,14?,16?;10-,11?,12?;/m0000./s1
• InChIKey: IUHKPOYLRKUTPW-OWPKBIMUSA-N
• XLogP: 18.97
• TPSA: 426.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1915.21
LogP ≤ 5	18.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-[[(2S)-butan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylic acid;1-[5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-3-methylbutan-1-one;methyl 5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate?

The IUPAC name of 4-[5-bromo-2-[[(2S)-butan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylic acid;1-[5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-3-methylbutan-1-one;methyl 5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate (CID 158807739) is 4-[5-bromo-2-[[(2S)-butan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylic acid;1-[5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-3-methylbutan-1-one;methyl 5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate.

What is the SMILES notation for 4-[5-bromo-2-[[(2S)-butan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylic acid;1-[5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-3-methylbutan-1-one;methyl 5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate?

The canonical SMILES for 4-[5-bromo-2-[[(2S)-butan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylic acid;1-[5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-3-methylbutan-1-one;methyl 5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate is CC[C@H](C)Nc1ncc2c(-c3ccc(C(=O)CC(C)C)nc3)cc(C3CCC(O)CC3)n2n1.CC[C@H](C)Nc1ncc2c(-c3ccc(C(=O)O)nc3)cc(C3CCC(O)CC3)n2n1.CC[C@H](C)Nc1ncc2c(-c3ccc(C(=O)OC)nc3)cc(C3CCC(O)CC3)n2n1.CC[C@H](C)Nc1ncc2c(Br)cc(C3CCC(O)CC3)n2n1.COC(=O)c1ccc(C2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of 4-[5-bromo-2-[[(2S)-butan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylic acid;1-[5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-3-methylbutan-1-one;methyl 5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate?

The InChIKey is IUHKPOYLRKUTPW-OWPKBIMUSA-N. The full InChI is InChI=1S/C26H35N5O2.C23H29N5O3.C22H27N5O3.C16H23BrN4O.C14H19NO4/c1-5-17(4)29-26-28-15-24-21(19-8-11-22(27-14-19)25(33)12-16(2)3)13-23(31(24)30-26)18-6-9-20(32)10-7-18;1-4-14(2)26-23-25-13-21-18(16-7-10-19(24-12-16)22(30)31-3)11-20(28(21)27-23)15-5-8-17(29)9-6-15;1-3-13(2)25-22-24-12-20-17(15-6-9-18(21(29)30)23-11-15)10-19(27(20)26-22)14-4-7-16(28)8-5-14;1-3-10(2)19-16-18-9-15-13(17)8-14(21(15)20-16)11-4-6-12(22)7-5-11;1-13(2)14(3,4)19-12(18-13)9-6-7-10(15-8-9)11(16)17-5/h8,11,13-18,20,32H,5-7,9-10,12H2,1-4H3,(H,29,30);7,10-15,17,29H,4-6,8-9H2,1-3H3,(H,26,27);6,9-14,16,28H,3-5,7-8H2,1-2H3,(H,25,26)(H,29,30);8-12,22H,3-7H2,1-2H3,(H,19,20);6-8,12H,1-5H3/t17-,18?,20?;14-,15?,17?;13-,14?,16?;10-,11?,12?;/m0000./s1.

What are the key properties of 4-[5-bromo-2-[[(2S)-butan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylic acid;1-[5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-3-methylbutan-1-one;methyl 5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate?

4-[5-bromo-2-[[(2S)-butan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylic acid;1-[5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-3-methylbutan-1-one;methyl 5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate has a molecular weight of 1915.21 g/mol, XLogP of 18.97, 26 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-bromo-2-[[(2S)-butan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylic acid;1-[5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-3-methylbutan-1-one;methyl 5-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate is sourced from PubChem (CID 158807739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).