1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C68H93N17O8 — CID 157164695

About 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 157164695) has the molecular formula C68H93N17O8 and a molecular weight of 1276.60 g/mol. Its IUPAC name is 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 157164695
• Molecular Formula: C68H93N17O8
• Molecular Weight: 1276.60 g/mol
• Exact Mass: 1275.74
• IUPAC Name: 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: CCC(=O)c1ccc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC)ncc23)cn1.COC[C@H](C)Nc1ncc2c(-c3cnn(C)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C24H34N6O3.C24H31N5O3.C20H28N6O2/c1-16(15-32-2)27-24-25-13-23-21(18-12-26-29(14-18)19-7-9-33-10-8-19)11-22(30(23)28-24)17-3-5-20(31)6-4-17;1-4-23(31)20-10-7-17(12-25-20)19-11-21(16-5-8-18(30)9-6-16)29-22(19)13-26-24(28-29)27-15(2)14-32-3;1-13(12-28-3)23-20-21-10-19-17(15-9-22-25(2)11-15)8-18(26(19)24-20)14-4-6-16(27)7-5-14/h11-14,16-17,19-20,31H,3-10,15H2,1-2H3,(H,27,28);7,10-13,15-16,18,30H,4-6,8-9,14H2,1-3H3,(H,27,28);8-11,13-14,16,27H,4-7,12H2,1-3H3,(H,23,24)/t16-,17?,20?;15-,16?,18?;13-,14?,16?/m000/s1
• InChIKey: AMTSZEHVYCEFPN-RDAUJWFCSA-N
• XLogP: 9.85
• TPSA: 289.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1276.60
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The IUPAC name of 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 157164695) is 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is CCC(=O)c1ccc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC)ncc23)cn1.COC[C@H](C)Nc1ncc2c(-c3cnn(C)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The InChIKey is AMTSZEHVYCEFPN-RDAUJWFCSA-N. The full InChI is InChI=1S/C24H34N6O3.C24H31N5O3.C20H28N6O2/c1-16(15-32-2)27-24-25-13-23-21(18-12-26-29(14-18)19-7-9-33-10-8-19)11-22(30(23)28-24)17-3-5-20(31)6-4-17;1-4-23(31)20-10-7-17(12-25-20)19-11-21(16-5-8-18(30)9-6-16)29-22(19)13-26-24(28-29)27-15(2)14-32-3;1-13(12-28-3)23-20-21-10-19-17(15-9-22-25(2)11-15)8-18(26(19)24-20)14-4-6-16(27)7-5-14/h11-14,16-17,19-20,31H,3-10,15H2,1-2H3,(H,27,28);7,10-13,15-16,18,30H,4-6,8-9,14H2,1-3H3,(H,27,28);8-11,13-14,16,27H,4-7,12H2,1-3H3,(H,23,24)/t16-,17?,20?;15-,16?,18?;13-,14?,16?/m000/s1.

What are the key properties of 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 1276.60 g/mol, XLogP of 9.85, 21 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 157164695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).