(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)quinazolin-7-yl]oxymethyl]oxolane-3,4-diol

C27H29N9O4 — CID 176896174

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)quinazolin-7-yl]oxymethyl]oxolane-3,4-diol
SMILESCn1ccc(-c2cc([C@@H]3O[C@H](COc4ccc5cnc(NC6CCC6)nc5c4)[C@@H](O)[C@H]3O)n3ncnc(N)c23)n1
InChIInChI=1S/C27H29N9O4/c1-35-8-7-18(34-35)17-10-20(36-22(17)26(28)30-13-31-36)25-24(38)23(37)21(40-25)12-39-16-6-5-14-11-29-27(33-19(14)9-16)32-15-3-2-4-15/h5-11,13,15,21,23-25,37-38H,2-4,12H2,1H3,(H2,28,30,31)(H,29,32,33)/t21-,23-,24-,25+/m1/s1
InChIKeyWMFNTENMSBVELV-DFXJHMEVSA-N
MW543.59 g/mol
LogP1.86
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)quinazolin-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)quinazolin-7-yl]oxymethyl]oxolane-3,4-diol (PubChem CID 176896174) has the molecular formula C27H29N9O4 and a molecular weight of 543.59 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)quinazolin-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)quinazolin-7-yl]oxymethyl]oxolane-3,4-diol
PubChem CID176896174
Molecular FormulaC27H29N9O4
Molecular Weight543.59 g/mol
Exact Mass543.23
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)quinazolin-7-yl]oxymethyl]oxolane-3,4-diol
SMILESCn1ccc(-c2cc([C@@H]3O[C@H](COc4ccc5cnc(NC6CCC6)nc5c4)[C@@H](O)[C@H]3O)n3ncnc(N)c23)n1
InChIInChI=1S/C27H29N9O4/c1-35-8-7-18(34-35)17-10-20(36-22(17)26(28)30-13-31-36)25-24(38)23(37)21(40-25)12-39-16-6-5-14-11-29-27(33-19(14)9-16)32-15-3-2-4-15/h5-11,13,15,21,23-25,37-38H,2-4,12H2,1H3,(H2,28,30,31)(H,29,32,33)/t21-,23-,24-,25+/m1/s1
InChIKeyWMFNTENMSBVELV-DFXJHMEVSA-N
XLogP1.86
TPSA170.76 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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)quinazolin-7-yl]oxymethyl]oxolane-3,4-diol with MolForge

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Related Compounds

(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
(2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 176896173
(2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[(2-methylquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 176896161
(2R,3R,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(2-bicyclo[1.1.1]pentanylamino)quinazolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol
CID 166626134
4-[[7-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]quinazolin-2-yl]amino]cyclohexan-1-ol
CID 58082266
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl oxan-4-yl carbonate
CID 170205738
4-[[7-[2-(dimethylamino)ethoxy]quinazolin-2-yl]amino]cyclohexan-1-ol
CID 58082320
(2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol
CID 59185540
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyloxolane-3,4-diol
CID 118409921
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-cyclohexylacetate
CID 170057948
4-[(7-phenoxyquinazolin-2-yl)amino]cyclohexan-1-ol
CID 58082649
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 10264872

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)quinazolin-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)quinazolin-7-yl]oxymethyl]oxolane-3,4-diol (CID 176896174) 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)quinazolin-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)quinazolin-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)quinazolin-7-yl]oxymethyl]oxolane-3,4-diol is Cn1ccc(-c2cc([C@@H]3O[C@H](COc4ccc5cnc(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)quinazolin-7-yl]oxymethyl]oxolane-3,4-diol?
The InChIKey is WMFNTENMSBVELV-DFXJHMEVSA-N. The full InChI is InChI=1S/C27H29N9O4/c1-35-8-7-18(34-35)17-10-20(36-22(17)26(28)30-13-31-36)25-24(38)23(37)21(40-25)12-39-16-6-5-14-11-29-27(33-19(14)9-16)32-15-3-2-4-15/h5-11,13,15,21,23-25,37-38H,2-4,12H2,1H3,(H2,28,30,31)(H,29,32,33)/t21-,23-,24-,25+/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)quinazolin-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)quinazolin-7-yl]oxymethyl]oxolane-3,4-diol has a molecular weight of 543.59 g/mol, XLogP of 1.86, 7 rotatable bonds, 4 hydrogen bond donors, and 13 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)quinazolin-7-yl]oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 176896174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).