(2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[[2-(cyclobutylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol

C28H30N8O4 — CID 176896223

IUPAC(2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[[2-(cyclobutylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol
SMILESCn1ccc(-c2cc([C@@H]3O[C@H](COc4ccc5ccc(NC6CCC6)nc5c4)[C@@H](O)[C@H]3O)n3ncnc(N)c23)n1
InChIInChI=1S/C28H30N8O4/c1-35-10-9-19(34-35)18-12-21(36-24(18)28(29)30-14-31-36)27-26(38)25(37)22(40-27)13-39-17-7-5-15-6-8-23(33-20(15)11-17)32-16-3-2-4-16/h5-12,14,16,22,25-27,37-38H,2-4,13H2,1H3,(H,32,33)(H2,29,30,31)/t22-,25-,26-,27+/m1/s1
InChIKeyYTJVREJGVYGBIG-WELLZUMNSA-N
MW542.60 g/mol
LogP2.47
Rot. Bonds7

About (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[[2-(cyclobutylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol

(2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[[2-(cyclobutylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol (PubChem CID 176896223) has the molecular formula C28H30N8O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[[2-(cyclobutylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[[2-(cyclobutylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol
PubChem CID176896223
Molecular FormulaC28H30N8O4
Molecular Weight542.60 g/mol
Exact Mass542.24
IUPAC Name(2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[[2-(cyclobutylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol
SMILESCn1ccc(-c2cc([C@@H]3O[C@H](COc4ccc5ccc(NC6CCC6)nc5c4)[C@@H](O)[C@H]3O)n3ncnc(N)c23)n1
InChIInChI=1S/C28H30N8O4/c1-35-10-9-19(34-35)18-12-21(36-24(18)28(29)30-14-31-36)27-26(38)25(37)22(40-27)13-39-17-7-5-15-6-8-23(33-20(15)11-17)32-16-3-2-4-16/h5-12,14,16,22,25-27,37-38H,2-4,13H2,1H3,(H,32,33)(H2,29,30,31)/t22-,25-,26-,27+/m1/s1
InChIKeyYTJVREJGVYGBIG-WELLZUMNSA-N
XLogP2.47
TPSA157.87 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[[2-(cyclobutylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[[2-(cyclobutylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[[2-(cyclobutylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol (CID 176896223) is (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[[2-(cyclobutylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[[2-(cyclobutylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[[2-(cyclobutylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol is Cn1ccc(-c2cc([C@@H]3O[C@H](COc4ccc5ccc(NC6CCC6)nc5c4)[C@@H](O)[C@H]3O)n3ncnc(N)c23)n1.
What is the InChIKey of (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[[2-(cyclobutylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol?
The InChIKey is YTJVREJGVYGBIG-WELLZUMNSA-N. The full InChI is InChI=1S/C28H30N8O4/c1-35-10-9-19(34-35)18-12-21(36-24(18)28(29)30-14-31-36)27-26(38)25(37)22(40-27)13-39-17-7-5-15-6-8-23(33-20(15)11-17)32-16-3-2-4-16/h5-12,14,16,22,25-27,37-38H,2-4,13H2,1H3,(H,32,33)(H2,29,30,31)/t22-,25-,26-,27+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[[2-(cyclobutylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol?
(2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[[2-(cyclobutylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol has a molecular weight of 542.60 g/mol, XLogP of 2.47, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[[2-(cyclobutylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 176896223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).