1-cyclopentyl-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propan-2-one;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-4-methylpentan-2-one;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone

C79H111N19O9 — CID 162117557

About 1-cyclopentyl-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propan-2-one;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-4-methylpentan-2-one;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone

1-cyclopentyl-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propan-2-one;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-4-methylpentan-2-one;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 162117557) has the molecular formula C79H111N19O9 and a molecular weight of 1470.88 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propan-2-one;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-4-methylpentan-2-one;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propan-2-one;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-4-methylpentan-2-one;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 162117557
• Molecular Formula: C79H111N19O9
• Molecular Weight: 1470.88 g/mol
• Exact Mass: 1469.88
• IUPAC Name: 1-cyclopentyl-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propan-2-one;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-4-methylpentan-2-one;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: COC[C@H](C)Nc1ncc2c(-c3cncc(C(=O)N4CCN(C)CC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(CC(=O)CC(C)C)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(CC(=O)CC4CCCC4)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C27H37N7O3.C27H38N6O3.C25H36N6O3/c1-18(17-37-3)30-27-29-16-25-23(13-24(34(25)31-27)19-4-6-22(35)7-5-19)20-12-21(15-28-14-20)26(36)33-10-8-32(2)9-11-33;1-18(17-36-2)30-27-28-14-26-24(12-25(33(26)31-27)20-7-9-22(34)10-8-20)21-13-29-32(15-21)16-23(35)11-19-5-3-4-6-19;1-16(2)9-21(33)14-30-13-19(11-27-30)22-10-23(18-5-7-20(32)8-6-18)31-24(22)12-26-25(29-31)28-17(3)15-34-4/h12-16,18-19,22,35H,4-11,17H2,1-3H3,(H,30,31);12-15,18-20,22,34H,3-11,16-17H2,1-2H3,(H,30,31);10-13,16-18,20,32H,5-9,14-15H2,1-4H3,(H,28,29)/t18-,19?,22?;18-,20?,22?;17-,18?,20?/m000/s1
• InChIKey: ZGYVYTCGTJFNPF-OXUNCLIQSA-N
• XLogP: 10.52
• TPSA: 321.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1470.88
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propan-2-one;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-4-methylpentan-2-one;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of 1-cyclopentyl-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propan-2-one;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-4-methylpentan-2-one;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone (CID 162117557) is 1-cyclopentyl-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propan-2-one;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-4-methylpentan-2-one;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for 1-cyclopentyl-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propan-2-one;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-4-methylpentan-2-one;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for 1-cyclopentyl-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propan-2-one;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-4-methylpentan-2-one;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone is COC[C@H](C)Nc1ncc2c(-c3cncc(C(=O)N4CCN(C)CC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(CC(=O)CC(C)C)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(CC(=O)CC4CCCC4)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 1-cyclopentyl-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propan-2-one;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-4-methylpentan-2-one;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is ZGYVYTCGTJFNPF-OXUNCLIQSA-N. The full InChI is InChI=1S/C27H37N7O3.C27H38N6O3.C25H36N6O3/c1-18(17-37-3)30-27-29-16-25-23(13-24(34(25)31-27)19-4-6-22(35)7-5-19)20-12-21(15-28-14-20)26(36)33-10-8-32(2)9-11-33;1-18(17-36-2)30-27-28-14-26-24(12-25(33(26)31-27)20-7-9-22(34)10-8-20)21-13-29-32(15-21)16-23(35)11-19-5-3-4-6-19;1-16(2)9-21(33)14-30-13-19(11-27-30)22-10-23(18-5-7-20(32)8-6-18)31-24(22)12-26-25(29-31)28-17(3)15-34-4/h12-16,18-19,22,35H,4-11,17H2,1-3H3,(H,30,31);12-15,18-20,22,34H,3-11,16-17H2,1-2H3,(H,30,31);10-13,16-18,20,32H,5-9,14-15H2,1-4H3,(H,28,29)/t18-,19?,22?;18-,20?,22?;17-,18?,20?/m000/s1.

What are the key properties of 1-cyclopentyl-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propan-2-one;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-4-methylpentan-2-one;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?

1-cyclopentyl-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propan-2-one;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-4-methylpentan-2-one;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 1470.88 g/mol, XLogP of 10.52, 27 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propan-2-one;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-4-methylpentan-2-one;[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 162117557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).