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

C27H37N5O2 — CID 158549649

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

4-[5-[2-(cyclopentylmethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 158549649) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 4-[5-[2-(cyclopentylmethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-[2-(cyclopentylmethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 158549649
• Molecular Formula: C27H37N5O2
• Molecular Weight: 463.63 g/mol
• Exact Mass: 463.29
• IUPAC Name: 4-[5-[2-(cyclopentylmethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: COC[C@H](C)Nc1ncc2c(-c3ccnc(CC4CCCC4)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C27H37N5O2/c1-18(17-34-2)30-27-29-16-26-24(15-25(32(26)31-27)20-7-9-23(33)10-8-20)21-11-12-28-22(14-21)13-19-5-3-4-6-19/h11-12,14-16,18-20,23,33H,3-10,13,17H2,1-2H3,(H,30,31)/t18-,20?,23?/m0/s1
• InChIKey: KNCRFWRKGDNRDU-QRGRWYIGSA-N
• XLogP: 4.99
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.63
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[5-[2-(cyclopentylmethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 158549649) is 4-[5-[2-(cyclopentylmethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

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

The canonical SMILES for 4-[5-[2-(cyclopentylmethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3ccnc(CC4CCCC4)c3)cc(C3CCC(O)CC3)n2n1.

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

The InChIKey is KNCRFWRKGDNRDU-QRGRWYIGSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-18(17-34-2)30-27-29-16-26-24(15-25(32(26)31-27)20-7-9-23(33)10-8-20)21-11-12-28-22(14-21)13-19-5-3-4-6-19/h11-12,14-16,18-20,23,33H,3-10,13,17H2,1-2H3,(H,30,31)/t18-,20?,23?/m0/s1.

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

4-[5-[2-(cyclopentylmethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 463.63 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-(cyclopentylmethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 158549649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).