4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1R)-1-(oxetan-3-yl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1S)-1-(oxetan-3-yl)ethyl]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-oxa-7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C76H102N18O7 — CID 160663444

About 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1R)-1-(oxetan-3-yl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1S)-1-(oxetan-3-yl)ethyl]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-oxa-7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1R)-1-(oxetan-3-yl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1S)-1-(oxetan-3-yl)ethyl]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-oxa-7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 160663444) has the molecular formula C76H102N18O7 and a molecular weight of 1379.77 g/mol. Its IUPAC name is 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1R)-1-(oxetan-3-yl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1S)-1-(oxetan-3-yl)ethyl]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-oxa-7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1R)-1-(oxetan-3-yl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1S)-1-(oxetan-3-yl)ethyl]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-oxa-7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 160663444
• Molecular Formula: C76H102N18O7
• Molecular Weight: 1379.77 g/mol
• Exact Mass: 1378.82
• IUPAC Name: 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1R)-1-(oxetan-3-yl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1S)-1-(oxetan-3-yl)ethyl]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-oxa-7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCC5(CCO5)CC4)c3)cc(C3CCC(O)CC3)n2n1.C[C@@H](Nc1ncc2c(-c3cnn(C4CCC4)c3)cc(C3CCC(O)CC3)n2n1)C1COC1.C[C@H](Nc1ncc2c(-c3cnn(C4CCC4)c3)cc(C3CCC(O)CC3)n2n1)C1COC1
• InChI: InChI=1S/C28H38N6O3.2C24H32N6O2/c1-19(18-36-2)31-27-30-17-25-23(16-24(34(25)32-27)20-3-5-22(35)6-4-20)21-7-11-29-26(15-21)33-12-8-28(9-13-33)10-14-37-28;2*1-15(18-13-32-14-18)27-24-25-11-23-21(17-10-26-29(12-17)19-3-2-4-19)9-22(30(23)28-24)16-5-7-20(31)8-6-16/h7,11,15-17,19-20,22,35H,3-6,8-10,12-14,18H2,1-2H3,(H,31,32);2*9-12,15-16,18-20,31H,2-8,13-14H2,1H3,(H,27,28)/t19-,20?,22?;2*15-,16?,20?/m010/s1
• InChIKey: RLZAGKHWHWWRBQ-NMIXZADXSA-N
• XLogP: 11.58
• TPSA: 276.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1379.77
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1R)-1-(oxetan-3-yl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1S)-1-(oxetan-3-yl)ethyl]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-oxa-7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1R)-1-(oxetan-3-yl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1S)-1-(oxetan-3-yl)ethyl]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-oxa-7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 160663444) is 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1R)-1-(oxetan-3-yl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1S)-1-(oxetan-3-yl)ethyl]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-oxa-7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1R)-1-(oxetan-3-yl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1S)-1-(oxetan-3-yl)ethyl]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-oxa-7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1R)-1-(oxetan-3-yl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1S)-1-(oxetan-3-yl)ethyl]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-oxa-7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCC5(CCO5)CC4)c3)cc(C3CCC(O)CC3)n2n1.C[C@@H](Nc1ncc2c(-c3cnn(C4CCC4)c3)cc(C3CCC(O)CC3)n2n1)C1COC1.C[C@H](Nc1ncc2c(-c3cnn(C4CCC4)c3)cc(C3CCC(O)CC3)n2n1)C1COC1.

What is the InChIKey of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1R)-1-(oxetan-3-yl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1S)-1-(oxetan-3-yl)ethyl]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-oxa-7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The InChIKey is RLZAGKHWHWWRBQ-NMIXZADXSA-N. The full InChI is InChI=1S/C28H38N6O3.2C24H32N6O2/c1-19(18-36-2)31-27-30-17-25-23(16-24(34(25)32-27)20-3-5-22(35)6-4-20)21-7-11-29-26(15-21)33-12-8-28(9-13-33)10-14-37-28;2*1-15(18-13-32-14-18)27-24-25-11-23-21(17-10-26-29(12-17)19-3-2-4-19)9-22(30(23)28-24)16-5-7-20(31)8-6-16/h7,11,15-17,19-20,22,35H,3-6,8-10,12-14,18H2,1-2H3,(H,31,32);2*9-12,15-16,18-20,31H,2-8,13-14H2,1H3,(H,27,28)/t19-,20?,22?;2*15-,16?,20?/m010/s1.

What are the key properties of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1R)-1-(oxetan-3-yl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1S)-1-(oxetan-3-yl)ethyl]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-oxa-7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1R)-1-(oxetan-3-yl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1S)-1-(oxetan-3-yl)ethyl]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-oxa-7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 1379.77 g/mol, XLogP of 11.58, 19 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1R)-1-(oxetan-3-yl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(1S)-1-(oxetan-3-yl)ethyl]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-oxa-7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 160663444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).