[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-piperidin-1-ylmethanone;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C75H99N17O8 — CID 158563558

About [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-piperidin-1-ylmethanone;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-piperidin-1-ylmethanone;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 158563558) has the molecular formula C75H99N17O8 and a molecular weight of 1366.73 g/mol. Its IUPAC name is [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-piperidin-1-ylmethanone;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-piperidin-1-ylmethanone;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 158563558
• Molecular Formula: C75H99N17O8
• Molecular Weight: 1366.73 g/mol
• Exact Mass: 1365.79
• IUPAC Name: [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-piperidin-1-ylmethanone;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: COC[C@H](C)Nc1ncc2c(-c3cncc(C(=O)N4CCCC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cncc(C(=O)N4CCCCC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cncc(C)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C27H36N6O3.C26H34N6O3.C22H29N5O2/c1-18(17-36-2)30-27-29-16-25-23(13-24(33(25)31-27)19-6-8-22(34)9-7-19)20-12-21(15-28-14-20)26(35)32-10-4-3-5-11-32;1-17(16-35-2)29-26-28-15-24-22(12-23(32(24)30-26)18-5-7-21(33)8-6-18)19-11-20(14-27-13-19)25(34)31-9-3-4-10-31;1-14-8-17(11-23-10-14)19-9-20(16-4-6-18(28)7-5-16)27-21(19)12-24-22(26-27)25-15(2)13-29-3/h12-16,18-19,22,34H,3-11,17H2,1-2H3,(H,30,31);11-15,17-18,21,33H,3-10,16H2,1-2H3,(H,29,30);8-12,15-16,18,28H,4-7,13H2,1-3H3,(H,25,26)/t18-,19?,22?;17-,18?,21?;15-,16?,18?/m000/s1
• InChIKey: HREMZBFELGWDED-YADRKCPHSA-N
• XLogP: 10.94
• TPSA: 294.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1366.73
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-piperidin-1-ylmethanone;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The IUPAC name of [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-piperidin-1-ylmethanone;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 158563558) is [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-piperidin-1-ylmethanone;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-piperidin-1-ylmethanone;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The canonical SMILES for [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-piperidin-1-ylmethanone;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3cncc(C(=O)N4CCCC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cncc(C(=O)N4CCCCC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cncc(C)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-piperidin-1-ylmethanone;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The InChIKey is HREMZBFELGWDED-YADRKCPHSA-N. The full InChI is InChI=1S/C27H36N6O3.C26H34N6O3.C22H29N5O2/c1-18(17-36-2)30-27-29-16-25-23(13-24(33(25)31-27)19-6-8-22(34)9-7-19)20-12-21(15-28-14-20)26(35)32-10-4-3-5-11-32;1-17(16-35-2)29-26-28-15-24-22(12-23(32(24)30-26)18-5-7-21(33)8-6-18)19-11-20(14-27-13-19)25(34)31-9-3-4-10-31;1-14-8-17(11-23-10-14)19-9-20(16-4-6-18(28)7-5-16)27-21(19)12-24-22(26-27)25-15(2)13-29-3/h12-16,18-19,22,34H,3-11,17H2,1-2H3,(H,30,31);11-15,17-18,21,33H,3-10,16H2,1-2H3,(H,29,30);8-12,15-16,18,28H,4-7,13H2,1-3H3,(H,25,26)/t18-,19?,22?;17-,18?,21?;15-,16?,18?/m000/s1.

What are the key properties of [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-piperidin-1-ylmethanone;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-piperidin-1-ylmethanone;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 1366.73 g/mol, XLogP of 10.94, 20 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-piperidin-1-ylmethanone;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 158563558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).