2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]propan-1-one;bis(4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-methylcyclohexan-1-ol)

C82H117N19O7 — CID 157416607

About 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]propan-1-one;bis(4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-methylcyclohexan-1-ol)

2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]propan-1-one;bis(4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-methylcyclohexan-1-ol) (PubChem CID 157416607) has the molecular formula C82H117N19O7 and a molecular weight of 1480.96 g/mol. Its IUPAC name is 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]propan-1-one;bis(4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-methylcyclohexan-1-ol).

Molecular Properties

• Compound Name: 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]propan-1-one;bis(4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-methylcyclohexan-1-ol)
• PubChem CID: 157416607
• Molecular Formula: C82H117N19O7
• Molecular Weight: 1480.96 g/mol
• Exact Mass: 1479.94
• IUPAC Name: 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]propan-1-one;bis(4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-methylcyclohexan-1-ol)
• SMILES: COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCCCC4)c3)cc(C3CCC(C)(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCCCC4)c3)cc(C3CCC(C)(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CC[C@H](C)C4)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C28H41N7O3.2C27H38N6O2/c1-18-10-11-33(15-18)26(37)28(3,4)34-16-21(13-30-34)23-12-24(20-6-8-22(36)9-7-20)35-25(23)14-29-27(32-35)31-19(2)17-38-5;2*1-19(18-35-3)30-26-29-17-24-22(21-9-12-28-25(15-21)32-13-5-4-6-14-32)16-23(33(24)31-26)20-7-10-27(2,34)11-8-20/h12-14,16,18-20,22,36H,6-11,15,17H2,1-5H3,(H,31,32);2*9,12,15-17,19-20,34H,4-8,10-11,13-14,18H2,1-3H3,(H,30,31)/t18-,19-,20?,22?;2*19-,20?,27?/m000/s1
• InChIKey: BOXNPVHMMFUMPR-JGSKXAAVSA-N
• XLogP: 12.94
• TPSA: 285.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1480.96
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]propan-1-one;bis(4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-methylcyclohexan-1-ol)?

The IUPAC name of 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]propan-1-one;bis(4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-methylcyclohexan-1-ol) (CID 157416607) is 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]propan-1-one;bis(4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-methylcyclohexan-1-ol).

What is the SMILES notation for 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]propan-1-one;bis(4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-methylcyclohexan-1-ol)?

The canonical SMILES for 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]propan-1-one;bis(4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-methylcyclohexan-1-ol) is COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCCCC4)c3)cc(C3CCC(C)(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCCCC4)c3)cc(C3CCC(C)(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CC[C@H](C)C4)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]propan-1-one;bis(4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-methylcyclohexan-1-ol)?

The InChIKey is BOXNPVHMMFUMPR-JGSKXAAVSA-N. The full InChI is InChI=1S/C28H41N7O3.2C27H38N6O2/c1-18-10-11-33(15-18)26(37)28(3,4)34-16-21(13-30-34)23-12-24(20-6-8-22(36)9-7-20)35-25(23)14-29-27(32-35)31-19(2)17-38-5;2*1-19(18-35-3)30-26-29-17-24-22(21-9-12-28-25(15-21)32-13-5-4-6-14-32)16-23(33(24)31-26)20-7-10-27(2,34)11-8-20/h12-14,16,18-20,22,36H,6-11,15,17H2,1-5H3,(H,31,32);2*9,12,15-17,19-20,34H,4-8,10-11,13-14,18H2,1-3H3,(H,30,31)/t18-,19-,20?,22?;2*19-,20?,27?/m000/s1.

What are the key properties of 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]propan-1-one;bis(4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-methylcyclohexan-1-ol)?

2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]propan-1-one;bis(4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-methylcyclohexan-1-ol) has a molecular weight of 1480.96 g/mol, XLogP of 12.94, 22 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]propan-1-one;bis(4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-methylcyclohexan-1-ol) is sourced from PubChem (CID 157416607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).