(3S,4S,5R)-5-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]-3,4,6-tris(phenylmethoxy)hexanenitrile

C34H35N5O4 — CID 134443516

IUPAC(3S,4S,5R)-5-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]-3,4,6-tris(phenylmethoxy)hexanenitrile
SMILESN#CC[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccc2c(N)ncnn12
InChIInChI=1S/C34H35N5O4/c35-19-18-31(41-21-27-12-6-2-7-13-27)33(43-22-28-14-8-3-9-15-28)32(24-40-20-26-10-4-1-5-11-26)42-23-29-16-17-30-34(36)37-25-38-39(29)30/h1-17,25,31-33H,18,20-24H2,(H2,36,37,38)/t31-,32+,33-/m0/s1
InChIKeyBMPZFWQRIJNACR-DSPMFFIESA-N
MW577.69 g/mol
LogP5.50
Rot. Bonds16

About (3S,4S,5R)-5-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]-3,4,6-tris(phenylmethoxy)hexanenitrile

(3S,4S,5R)-5-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]-3,4,6-tris(phenylmethoxy)hexanenitrile (PubChem CID 134443516) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]-3,4,6-tris(phenylmethoxy)hexanenitrile.

Molecular Properties

Compound Name(3S,4S,5R)-5-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]-3,4,6-tris(phenylmethoxy)hexanenitrile
PubChem CID134443516
Molecular FormulaC34H35N5O4
Molecular Weight577.69 g/mol
Exact Mass577.27
IUPAC Name(3S,4S,5R)-5-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]-3,4,6-tris(phenylmethoxy)hexanenitrile
SMILESN#CC[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccc2c(N)ncnn12
InChIInChI=1S/C34H35N5O4/c35-19-18-31(41-21-27-12-6-2-7-13-27)33(43-22-28-14-8-3-9-15-28)32(24-40-20-26-10-4-1-5-11-26)42-23-29-16-17-30-34(36)37-25-38-39(29)30/h1-17,25,31-33H,18,20-24H2,(H2,36,37,38)/t31-,32+,33-/m0/s1
InChIKeyBMPZFWQRIJNACR-DSPMFFIESA-N
XLogP5.50
TPSA116.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3,4-tris(phenylmethoxy)pentan-2-ol
CID 166743707
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
(2S,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-methyl-1,3,4-tris(phenylmethoxy)hept-6-ene-2,5-diol
CID 174087095
(3S)-2-amino-3,4-bis(phenylmethoxy)butanenitrile
CID 142485430
5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-phenylmethoxyhexane-2,5-diol
CID 126719126
(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
CID 135371923
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
[(2S,3R,4S)-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-yl] formate
CID 177394840
1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-phenylmethoxypentan-1-one;methoxymethylbenzene
CID 145074475
(2R,4R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2,4,5-tris(phenylmethoxy)pentan-1-one
CID 167227998
5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrakis(phenylmethoxy)butyl]-1H-pyrazole
CID 11103712

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]-3,4,6-tris(phenylmethoxy)hexanenitrile?
The IUPAC name of (3S,4S,5R)-5-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]-3,4,6-tris(phenylmethoxy)hexanenitrile (CID 134443516) is (3S,4S,5R)-5-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]-3,4,6-tris(phenylmethoxy)hexanenitrile.
What is the SMILES notation for (3S,4S,5R)-5-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]-3,4,6-tris(phenylmethoxy)hexanenitrile?
The canonical SMILES for (3S,4S,5R)-5-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]-3,4,6-tris(phenylmethoxy)hexanenitrile is N#CC[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccc2c(N)ncnn12.
What is the InChIKey of (3S,4S,5R)-5-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]-3,4,6-tris(phenylmethoxy)hexanenitrile?
The InChIKey is BMPZFWQRIJNACR-DSPMFFIESA-N. The full InChI is InChI=1S/C34H35N5O4/c35-19-18-31(41-21-27-12-6-2-7-13-27)33(43-22-28-14-8-3-9-15-28)32(24-40-20-26-10-4-1-5-11-26)42-23-29-16-17-30-34(36)37-25-38-39(29)30/h1-17,25,31-33H,18,20-24H2,(H2,36,37,38)/t31-,32+,33-/m0/s1.
What are the key properties of (3S,4S,5R)-5-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]-3,4,6-tris(phenylmethoxy)hexanenitrile?
(3S,4S,5R)-5-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]-3,4,6-tris(phenylmethoxy)hexanenitrile has a molecular weight of 577.69 g/mol, XLogP of 5.50, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]-3,4,6-tris(phenylmethoxy)hexanenitrile is sourced from PubChem (CID 134443516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).