(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol

C55H59N9O7 — CID 123190104

About (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol

(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol (PubChem CID 123190104) has the molecular formula C55H59N9O7 and a molecular weight of 958.13 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
• PubChem CID: 123190104
• Molecular Formula: C55H59N9O7
• Molecular Weight: 958.13 g/mol
• Exact Mass: 957.45
• IUPAC Name: (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
• SMILES: CC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(OCc2ccccc2)[C@@H]1C.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC1(O)c1ccc2c(N)ncnn12
• InChI: InChI=1S/C33H34N4O5.C22H25N5O2/c1-32(41-21-26-15-9-4-10-16-26)30(40-20-25-13-7-3-8-14-25)28(22-39-19-24-11-5-2-6-12-24)42-33(32,38)29-18-17-27-31(34)35-23-36-37(27)29;1-4-18-15(2)21(3,28-12-16-8-6-5-7-9-16)22(13-23,29-18)19-11-10-17-20(24)25-14-26-27(17)19/h2-18,23,28,30,38H,19-22H2,1H3,(H2,34,35,36);5-11,14-15,18H,4,12H2,1-3H3,(H2,24,25,26)/t28-,30-,32-,33?;15-,18-,21-,22+/m11/s1
• InChIKey: XKMXQTNZPSBFGB-XGVMYGLKSA-N
• XLogP: 8.08
• TPSA: 211.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.13
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol?

The IUPAC name of (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol (CID 123190104) is (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol.

What is the SMILES notation for (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol?

The canonical SMILES for (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol is CC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(OCc2ccccc2)[C@@H]1C.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC1(O)c1ccc2c(N)ncnn12.

What is the InChIKey of (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol?

The InChIKey is XKMXQTNZPSBFGB-XGVMYGLKSA-N. The full InChI is InChI=1S/C33H34N4O5.C22H25N5O2/c1-32(41-21-26-15-9-4-10-16-26)30(40-20-25-13-7-3-8-14-25)28(22-39-19-24-11-5-2-6-12-24)42-33(32,38)29-18-17-27-31(34)35-23-36-37(27)29;1-4-18-15(2)21(3,28-12-16-8-6-5-7-9-16)22(13-23,29-18)19-11-10-17-20(24)25-14-26-27(17)19/h2-18,23,28,30,38H,19-22H2,1H3,(H2,34,35,36);5-11,14-15,18H,4,12H2,1-3H3,(H2,24,25,26)/t28-,30-,32-,33?;15-,18-,21-,22+/m11/s1.

What are the key properties of (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol?

(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol has a molecular weight of 958.13 g/mol, XLogP of 8.08, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol is sourced from PubChem (CID 123190104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).