4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[6-(piperidin-1-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C27H38N6O2 — CID 158609380

About 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[6-(piperidin-1-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[6-(piperidin-1-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 158609380) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[6-(piperidin-1-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[6-(piperidin-1-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 158609380
• Molecular Formula: C27H38N6O2
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.31
• IUPAC Name: 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[6-(piperidin-1-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: COC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCCCC4)nc3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C27H38N6O2/c1-19(18-35-2)30-27-29-16-26-24(14-25(33(26)31-27)20-7-10-23(34)11-8-20)21-6-9-22(28-15-21)17-32-12-4-3-5-13-32/h6,9,14-16,19-20,23,34H,3-5,7-8,10-13,17-18H2,1-2H3,(H,30,31)/t19-,20?,23?/m0/s1
• InChIKey: OTPKHQPAGXNDRF-UDTLNKQYSA-N
• XLogP: 4.24
• TPSA: 87.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[6-(piperidin-1-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[6-(piperidin-1-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 158609380) is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[6-(piperidin-1-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[6-(piperidin-1-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[6-(piperidin-1-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCCCC4)nc3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[6-(piperidin-1-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The InChIKey is OTPKHQPAGXNDRF-UDTLNKQYSA-N. The full InChI is InChI=1S/C27H38N6O2/c1-19(18-35-2)30-27-29-16-26-24(14-25(33(26)31-27)20-7-10-23(34)11-8-20)21-6-9-22(28-15-21)17-32-12-4-3-5-13-32/h6,9,14-16,19-20,23,34H,3-5,7-8,10-13,17-18H2,1-2H3,(H,30,31)/t19-,20?,23?/m0/s1.

What are the key properties of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[6-(piperidin-1-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[6-(piperidin-1-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 478.64 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[6-(piperidin-1-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 158609380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).