4-[5-(2-cyclobutyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

C77H105N17O8S — CID 160681864

About 4-[5-(2-cyclobutyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

4-[5-(2-cyclobutyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 160681864) has the molecular formula C77H105N17O8S and a molecular weight of 1428.86 g/mol. Its IUPAC name is 4-[5-(2-cyclobutyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 4-[5-(2-cyclobutyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 160681864
• Molecular Formula: C77H105N17O8S
• Molecular Weight: 1428.86 g/mol
• Exact Mass: 1427.81
• IUPAC Name: 4-[5-(2-cyclobutyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: C=S1(=O)CCN(c2cc(-c3cc(C4CCC(O)CC4)n4nc(N[C@@H](C)COC)ncc34)ccn2)CC1.COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCOCC4)c3)cc(C3CCC(C)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3ccnc(OC4CCC4)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C26H36N6O3S.C26H36N6O2.C25H33N5O3/c1-18(17-35-2)29-26-28-16-24-22(15-23(32(24)30-26)19-4-6-21(33)7-5-19)20-8-9-27-25(14-20)31-10-12-36(3,34)13-11-31;1-18-4-6-20(7-5-18)23-15-22(21-8-9-27-25(14-21)31-10-12-34-13-11-31)24-16-28-26(30-32(23)24)29-19(2)17-33-3;1-16(15-32-2)28-25-27-14-23-21(18-10-11-26-24(12-18)33-20-4-3-5-20)13-22(30(23)29-25)17-6-8-19(31)9-7-17/h8-9,14-16,18-19,21,33H,3-7,10-13,17H2,1-2H3,(H,29,30);8-9,14-16,18-20H,4-7,10-13,17H2,1-3H3,(H,29,30);10-14,16-17,19-20,31H,3-9,15H2,1-2H3,(H,28,29)/t18-,19?,21?;18?,19-,20?;16-,17?,19?/m000/s1
• InChIKey: ROGFXDVSDCFENW-RWVQXOMGSA-N
• XLogP: 11.35
• TPSA: 275.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1428.86
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-cyclobutyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 4-[5-(2-cyclobutyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 160681864) is 4-[5-(2-cyclobutyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 4-[5-(2-cyclobutyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 4-[5-(2-cyclobutyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is C=S1(=O)CCN(c2cc(-c3cc(C4CCC(O)CC4)n4nc(N[C@@H](C)COC)ncc34)ccn2)CC1.COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCOCC4)c3)cc(C3CCC(C)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3ccnc(OC4CCC4)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 4-[5-(2-cyclobutyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is ROGFXDVSDCFENW-RWVQXOMGSA-N. The full InChI is InChI=1S/C26H36N6O3S.C26H36N6O2.C25H33N5O3/c1-18(17-35-2)29-26-28-16-24-22(15-23(32(24)30-26)19-4-6-21(33)7-5-19)20-8-9-27-25(14-20)31-10-12-36(3,34)13-11-31;1-18-4-6-20(7-5-18)23-15-22(21-8-9-27-25(14-21)31-10-12-34-13-11-31)24-16-28-26(30-32(23)24)29-19(2)17-33-3;1-16(15-32-2)28-25-27-14-23-21(18-10-11-26-24(12-18)33-20-4-3-5-20)13-22(30(23)29-25)17-6-8-19(31)9-7-17/h8-9,14-16,18-19,21,33H,3-7,10-13,17H2,1-2H3,(H,29,30);8-9,14-16,18-20H,4-7,10-13,17H2,1-3H3,(H,29,30);10-14,16-17,19-20,31H,3-9,15H2,1-2H3,(H,28,29)/t18-,19?,21?;18?,19-,20?;16-,17?,19?/m000/s1.

What are the key properties of 4-[5-(2-cyclobutyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

4-[5-(2-cyclobutyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 1428.86 g/mol, XLogP of 11.35, 22 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2-cyclobutyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 160681864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).