tert-butyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate;2-(5-methyl-3-pyridinyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridin-2-ylethanol

C75H71N17O3S — CID 158615747

About tert-butyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate;2-(5-methyl-3-pyridinyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridin-2-ylethanol

tert-butyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate;2-(5-methyl-3-pyridinyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridin-2-ylethanol (PubChem CID 158615747) has the molecular formula C75H71N17O3S and a molecular weight of 1290.58 g/mol. Its IUPAC name is tert-butyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate;2-(5-methyl-3-pyridinyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridin-2-ylethanol.

Molecular Properties

• Compound Name: tert-butyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate;2-(5-methyl-3-pyridinyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridin-2-ylethanol
• PubChem CID: 158615747
• Molecular Formula: C75H71N17O3S
• Molecular Weight: 1290.58 g/mol
• Exact Mass: 1289.56
• IUPAC Name: tert-butyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate;2-(5-methyl-3-pyridinyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridin-2-ylethanol
• SMILES: CC(C)(C)OC(=O)CC1(c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)CC1.Cc1cncc(-c2nc(NC(CO)c3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.Cc1cncc(-c2nc(NCc3csc(C)n3)c3c(-c4ccccc4)ccn3n2)c1
• InChI: InChI=1S/C27H29N5O2.C25H22N6O.C23H20N6S/c1-26(2,3)34-22(33)17-27(13-14-27)25-30-24(29-18-20-11-7-8-15-28-20)23-21(12-16-32(23)31-25)19-9-5-4-6-10-19;1-17-13-19(15-26-14-17)24-29-25(28-22(16-32)21-9-5-6-11-27-21)23-20(10-12-31(23)30-24)18-7-3-2-4-8-18;1-15-10-18(12-24-11-15)22-27-23(25-13-19-14-30-16(2)26-19)21-20(8-9-29(21)28-22)17-6-4-3-5-7-17/h4-12,15-16H,13-14,17-18H2,1-3H3,(H,29,30,31);2-15,22,32H,16H2,1H3,(H,28,29,30);3-12,14H,13H2,1-2H3,(H,25,27,28)
• InChIKey: HXJDNRQMZKQXMQ-UHFFFAOYSA-N
• XLogP: 14.62
• TPSA: 237.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.58
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate;2-(5-methyl-3-pyridinyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridin-2-ylethanol?

The IUPAC name of tert-butyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate;2-(5-methyl-3-pyridinyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridin-2-ylethanol (CID 158615747) is tert-butyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate;2-(5-methyl-3-pyridinyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridin-2-ylethanol.

What is the SMILES notation for tert-butyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate;2-(5-methyl-3-pyridinyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridin-2-ylethanol?

The canonical SMILES for tert-butyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate;2-(5-methyl-3-pyridinyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridin-2-ylethanol is CC(C)(C)OC(=O)CC1(c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)CC1.Cc1cncc(-c2nc(NC(CO)c3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.Cc1cncc(-c2nc(NCc3csc(C)n3)c3c(-c4ccccc4)ccn3n2)c1.

What is the InChIKey of tert-butyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate;2-(5-methyl-3-pyridinyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridin-2-ylethanol?

The InChIKey is HXJDNRQMZKQXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2.C25H22N6O.C23H20N6S/c1-26(2,3)34-22(33)17-27(13-14-27)25-30-24(29-18-20-11-7-8-15-28-20)23-21(12-16-32(23)31-25)19-9-5-4-6-10-19;1-17-13-19(15-26-14-17)24-29-25(28-22(16-32)21-9-5-6-11-27-21)23-20(10-12-31(23)30-24)18-7-3-2-4-8-18;1-15-10-18(12-24-11-15)22-27-23(25-13-19-14-30-16(2)26-19)21-20(8-9-29(21)28-22)17-6-4-3-5-7-17/h4-12,15-16H,13-14,17-18H2,1-3H3,(H,29,30,31);2-15,22,32H,16H2,1H3,(H,28,29,30);3-12,14H,13H2,1-2H3,(H,25,27,28).

What are the key properties of tert-butyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate;2-(5-methyl-3-pyridinyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridin-2-ylethanol?

tert-butyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate;2-(5-methyl-3-pyridinyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridin-2-ylethanol has a molecular weight of 1290.58 g/mol, XLogP of 14.62, 18 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]cyclopropyl]acetate;2-(5-methyl-3-pyridinyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridin-2-ylethanol is sourced from PubChem (CID 158615747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).