(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

C28H28FN9O3 — CID 166626134

IUPAC(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
SMILESCn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5cnc(NC6C7CC6C7)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIInChI=1S/C28H28FN9O3/c1-37-5-4-18(36-37)17-10-38(26-21(17)25(30)32-12-33-26)27-22(29)24(39)20(41-27)11-40-16-3-2-13-9-31-28(34-19(13)8-16)35-23-14-6-15(23)7-14/h2-5,8-10,12,14-15,20,22-24,27,39H,6-7,11H2,1H3,(H2,30,32,33)(H,31,34,35)/t14?,15?,20-,22+,23?,24-,27-/m1/s1
InChIKeyOTFRZDXPKCXPKQ-GSXZSNAISA-N
MW557.59 g/mol
LogP2.85
Rot. Bonds7

About (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

(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 (PubChem CID 166626134) has the molecular formula C28H28FN9O3 and a molecular weight of 557.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166626134
Molecular FormulaC28H28FN9O3
Molecular Weight557.59 g/mol
Exact Mass557.23
IUPAC Name(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
SMILESCn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5cnc(NC6C7CC6C7)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIInChI=1S/C28H28FN9O3/c1-37-5-4-18(36-37)17-10-38(26-21(17)25(30)32-12-33-26)27-22(29)24(39)20(41-27)11-40-16-3-2-13-9-31-28(34-19(13)8-16)35-23-14-6-15(23)7-14/h2-5,8-10,12,14-15,20,22-24,27,39H,6-7,11H2,1H3,(H2,30,32,33)(H,31,34,35)/t14?,15?,20-,22+,23?,24-,27-/m1/s1
InChIKeyOTFRZDXPKCXPKQ-GSXZSNAISA-N
XLogP2.85
TPSA151.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (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 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)quinazolin-7-yl]oxymethyl]oxolane-3,4-diol
CID 176896174
(2R,3R,4S,5R)-5-[4-amino-5-[(dimethylamino)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol
CID 166634009
1-[4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one
CID 164570044
(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 166627257
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(4-hydroxycyclohexyl)oxolane-2-carboxamide
CID 170777233
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(4-hydroxycyclohexyl)methyl]oxolane-2-carboxamide
CID 167007004
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(2-naphthalen-2-ylethyl)oxolane-2-carboxamide
CID 163256671
(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
(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-4-fluorooxolan-3-ol
CID 166636006
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(2-propan-2-yloxyethyl)oxolane-2-carboxamide
CID 163256843
(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,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(azetidin-1-yl)quinolin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxamide
CID 174001197

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5cnc(NC6C7CC6C7)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1.
What is the InChIKey of (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?
The InChIKey is OTFRZDXPKCXPKQ-GSXZSNAISA-N. The full InChI is InChI=1S/C28H28FN9O3/c1-37-5-4-18(36-37)17-10-38(26-21(17)25(30)32-12-33-26)27-22(29)24(39)20(41-27)11-40-16-3-2-13-9-31-28(34-19(13)8-16)35-23-14-6-15(23)7-14/h2-5,8-10,12,14-15,20,22-24,27,39H,6-7,11H2,1H3,(H2,30,32,33)(H,31,34,35)/t14?,15?,20-,22+,23?,24-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 557.59 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166626134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).